(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

C39H65N13O11S2 — CID 53362915

About (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 53362915) has the molecular formula C39H65N13O11S2 and a molecular weight of 956.16 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53362915
• Molecular Formula: C39H65N13O11S2
• Molecular Weight: 956.16 g/mol
• Exact Mass: 955.44
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C39H65N13O11S2/c1-3-19(2)31-38(62)49-25(15-29(43)54)34(58)48-24(14-28(42)53)35(59)50-26(18-65-64-17-21(41)32(56)47-23(36(60)51-31)13-20-7-4-5-8-20)39(63)52-12-6-9-27(52)37(61)46-22(10-11-40)33(57)45-16-30(44)55/h19-27,31H,3-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,56)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
• InChIKey: CKMDIWZLFAHZIL-DSMBUKBGSA-N
• XLogP: -5.06
• TPSA: 405.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.16
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 53362915) is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is CKMDIWZLFAHZIL-DSMBUKBGSA-N. The full InChI is InChI=1S/C39H65N13O11S2/c1-3-19(2)31-38(62)49-25(15-29(43)54)34(58)48-24(14-28(42)53)35(59)50-26(18-65-64-17-21(41)32(56)47-23(36(60)51-31)13-20-7-4-5-8-20)39(63)52-12-6-9-27(52)37(61)46-22(10-11-40)33(57)45-16-30(44)55/h19-27,31H,3-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,56)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 956.16 g/mol, XLogP of -5.06, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53362915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).