IUPAC name
(2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13,16-dibenzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
SMILES
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Compound class
Vasoconstrictor Agents; Renal Agents;
Therapeutic area
For use as an alternative to adrenaline as a localising agent, provided that local ischaemia is not essential.
Common name
Felypressin
IUPAC name
(2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13,16-dibenzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
SMILES
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
INCHI
InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
FORMULA
C46H65N13O11S2
Common name
Felypressin
IUPAC name
(2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13,16-dibenzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide
Molecular weight
1040.219
clogP
-1.358
clogS
-6.858
HBond Acceptor
11
HBond Donor
17
Total Polar Surface Area
455.92
Number of Rings
4
Rotatable Bond
20
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00026 | propanamide |
|
CCC(=O)N | 0.0148 |
| FDBF00029 | (2S)-1-formyl-N-methyl-pyrrolidine-2-carboxamide |
|
CNC(=O)C1CCCN1C=O | 0.0007 |
| FDBF00030 | butan-1-amine |
|
C(CCN)C | 0.0106 |
| FDBF00031 | N-methylpropanamide |
|
N(C(=O)CC)C | 0.0069 |
| FDBF00035 | (2S)-N-ethyl-1-formyl-pyrrolidine-2-carboxamide |
|
C(NC(=O)C1CCCN1C=O)C | 0.0007 |
| FDBF00037 | (2R)-2-formamido-N-methyl-propanamide |
|
N(C(=O)C(NC=O)C)C | 0.0010 |
| FDBF00039 | (2R)-2-formamido-N-methyl-butanamide |
|
N(C(=O)C(NC=O)CC)C | 0.0003 |
