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

C42H64N12O13 — CID 135292600

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

(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 135292600) has the molecular formula C42H64N12O13 and a molecular weight of 945.04 g/mol. Its IUPAC name is (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 135292600
• Molecular Formula: C42H64N12O13
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.47
• IUPAC Name: (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CCCC[C@H](NC(=O)CN(C)C(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C(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/c1-5-7-8-25(37(62)47-19-32(45)58)48-35(61)21-54(4)42(67)27-14-16-33(59)46-20-34(60)49-28(17-23-9-11-24(55)12-10-23)40(65)53-36(22(3)6-2)41(66)50-26(13-15-30(43)56)38(63)52-29(18-31(44)57)39(64)51-27/h9-12,22,25-29,36,55H,5-8,13-21H2,1-4H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,62)(H,48,61)(H,49,60)(H,50,66)(H,51,64)(H,52,63)(H,53,65)/t22?,25-,26-,27-,28-,29-,36?/m0/s1
• InChIKey: FDKKDAFWZLKNMO-WTZAQEDZSA-N
• XLogP: -4.81
• TPSA: 402.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 135292600) is (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

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

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

The InChIKey is FDKKDAFWZLKNMO-WTZAQEDZSA-N. The full InChI is InChI=1S/C42H64N12O13/c1-5-7-8-25(37(62)47-19-32(45)58)48-35(61)21-54(4)42(67)27-14-16-33(59)46-20-34(60)49-28(17-23-9-11-24(55)12-10-23)40(65)53-36(22(3)6-2)41(66)50-26(13-15-30(43)56)38(63)52-29(18-31(44)57)39(64)51-27/h9-12,22,25-29,36,55H,5-8,13-21H2,1-4H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,62)(H,48,61)(H,49,60)(H,50,66)(H,51,64)(H,52,63)(H,53,65)/t22?,25-,26-,27-,28-,29-,36?/m0/s1.

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

(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 945.04 g/mol, XLogP of -4.81, 19 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 135292600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).