(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide

C42H64N12O13 — CID 126705664

About (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide

(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide (PubChem CID 126705664) has the molecular formula C42H64N12O13 and a molecular weight of 945.04 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
• PubChem CID: 126705664
• Molecular Formula: C42H64N12O13
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.47
• IUPAC Name: (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)CN(C)C(=O)[C@@H]1CNC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)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/C42H64N12O13/c1-6-21(3)35(40(65)47-19-31(45)58)52-34(61)20-54(5)42(67)28-18-46-32(59)14-15-33(60)48-26(16-23-8-10-24(55)11-9-23)39(64)53-36(22(4)7-2)41(66)49-25(12-13-29(43)56)37(62)50-27(17-30(44)57)38(63)51-28/h8-11,21-22,25-28,35-36,55H,6-7,12-20H2,1-5H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,65)(H,48,60)(H,49,66)(H,50,62)(H,51,63)(H,52,61)(H,53,64)/t21-,22+,25+,26+,27+,28+,35-,36+/m1/s1
• InChIKey: XVJRNQOESSCSSP-WTERLFDGSA-N
• XLogP: -4.95
• TPSA: 402.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide (CID 126705664) is (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide is CC[C@@H](C)[C@@H](NC(=O)CN(C)C(=O)[C@@H]1CNC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.

What is the InChIKey of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?

The InChIKey is XVJRNQOESSCSSP-WTERLFDGSA-N. The full InChI is InChI=1S/C42H64N12O13/c1-6-21(3)35(40(65)47-19-31(45)58)52-34(61)20-54(5)42(67)28-18-46-32(59)14-15-33(60)48-26(16-23-8-10-24(55)11-9-23)39(64)53-36(22(4)7-2)41(66)49-25(12-13-29(43)56)37(62)50-27(17-30(44)57)38(63)51-28/h8-11,21-22,25-28,35-36,55H,6-7,12-20H2,1-5H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,65)(H,48,60)(H,49,66)(H,50,62)(H,51,63)(H,52,61)(H,53,64)/t21-,22+,25+,26+,27+,28+,35-,36+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?

(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide has a molecular weight of 945.04 g/mol, XLogP of -4.95, 18 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide is sourced from PubChem (CID 126705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).