(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide

C34H55N11O11 — CID 134170494

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 134170494) has the molecular formula C34H55N11O11 and a molecular weight of 793.88 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 134170494
• Molecular Formula: C34H55N11O11
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.41
• IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O
• InChI: InChI=1S/C34H55N11O11/c1-5-18(4)29-33(55)40-16-27(50)41-21(12-23(35)46)31(53)42-19(8-9-25(48)37-14-26(49)38-15-28(51)44-29)34(56)45-10-6-7-22(45)32(54)43-20(11-17(2)3)30(52)39-13-24(36)47/h17-22,29H,5-16H2,1-4H3,(H2,35,46)(H2,36,47)(H,37,48)(H,38,49)(H,39,52)(H,40,55)(H,41,50)(H,42,53)(H,43,54)(H,44,51)/t18-,19-,20-,21-,22-,29-/m0/s1
• InChIKey: VTNPWQYJIYERBG-HYJIKPPOSA-N
• XLogP: -5.37
• TPSA: 339.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide (CID 134170494) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is VTNPWQYJIYERBG-HYJIKPPOSA-N. The full InChI is InChI=1S/C34H55N11O11/c1-5-18(4)29-33(55)40-16-27(50)41-21(12-23(35)46)31(53)42-19(8-9-25(48)37-14-26(49)38-15-28(51)44-29)34(56)45-10-6-7-22(45)32(54)43-20(11-17(2)3)30(52)39-13-24(36)47/h17-22,29H,5-16H2,1-4H3,(H2,35,46)(H2,36,47)(H,37,48)(H,38,49)(H,39,52)(H,40,55)(H,41,50)(H,42,53)(H,43,54)(H,44,51)/t18-,19-,20-,21-,22-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 793.88 g/mol, XLogP of -5.37, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134170494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).