(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate

C42H67N11O14S — CID 159702995

About (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate (PubChem CID 159702995) has the molecular formula C42H67N11O14S and a molecular weight of 982.13 g/mol. Its IUPAC name is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate
• PubChem CID: 159702995
• Molecular Formula: C42H67N11O14S
• Molecular Weight: 982.13 g/mol
• Exact Mass: 981.46
• IUPAC Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate
• SMILES: CC[C@H](C)[C@H](NC(=O)CN(C)C(=O)[C@@H]1CCS(=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.O
• InChI: InChI=1S/C42H65N11O13S.H2O/c1-6-22(3)35(40(63)46-20-32(45)57)51-34(59)21-53(5)42(65)27-14-16-67(66)17-15-33(58)47-28(18-24-8-10-25(54)11-9-24)39(62)52-36(23(4)7-2)41(64)48-26(12-13-30(43)55)37(60)50-29(19-31(44)56)38(61)49-27;/h8-11,22-23,26-29,35-36,54H,6-7,12-21H2,1-5H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,63)(H,47,58)(H,48,64)(H,49,61)(H,50,60)(H,51,59)(H,52,62);1H2/t22-,23-,26-,27-,28-,29-,35-,36-,67?;/m0./s1
• InChIKey: QJZJNIFYNIPCHL-SQMXKRMCSA-N
• XLogP: -5.15
• TPSA: 422.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.13
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate?

The IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate (CID 159702995) is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate.

What is the SMILES notation for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate?

The canonical SMILES for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate is CC[C@H](C)[C@H](NC(=O)CN(C)C(=O)[C@@H]1CCS(=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.O.

What is the InChIKey of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate?

The InChIKey is QJZJNIFYNIPCHL-SQMXKRMCSA-N. The full InChI is InChI=1S/C42H65N11O13S.H2O/c1-6-22(3)35(40(63)46-20-32(45)57)51-34(59)21-53(5)42(65)27-14-16-67(66)17-15-33(58)47-28(18-24-8-10-25(54)11-9-24)39(62)52-36(23(4)7-2)41(64)48-26(12-13-30(43)55)37(60)50-29(19-31(44)56)38(61)49-27;/h8-11,22-23,26-29,35-36,54H,6-7,12-21H2,1-5H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,63)(H,47,58)(H,48,64)(H,49,61)(H,50,60)(H,51,59)(H,52,62);1H2/t22-,23-,26-,27-,28-,29-,35-,36-,67?;/m0./s1.

What are the key properties of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate?

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate has a molecular weight of 982.13 g/mol, XLogP of -5.15, 18 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate is sourced from PubChem (CID 159702995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).