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

C43H69N11O13S — CID 118569209

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

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118569209) has the molecular formula C43H69N11O13S and a molecular weight of 980.16 g/mol. Its IUPAC name is (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118569209
• Molecular Formula: C43H69N11O13S
• Molecular Weight: 980.16 g/mol
• Exact Mass: 979.48
• IUPAC Name: (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(O)CCS(=O)CC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C43H69N11O13S/c1-6-24(4)37-42(65)50-28(13-14-32(44)56)39(62)52-31(20-33(45)57)40(63)51-29(43(66)54(5)22-36(60)48-27(12-7-23(2)3)38(61)47-21-34(46)58)15-17-68(67)18-16-35(59)49-30(41(64)53-37)19-25-8-10-26(55)11-9-25/h8-11,23-24,27-31,35,37,49,55,59H,6-7,12-22H2,1-5H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,60)(H,50,65)(H,51,63)(H,52,62)(H,53,64)/t24-,27-,28-,29-,30+,31-,35?,37-,68?/m0/s1
• InChIKey: MYEGMZNMKXOWTD-ILFLPXHFSA-N
• XLogP: -4.14
• TPSA: 393.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.16
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118569209) is (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

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

The canonical SMILES for (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(O)CCS(=O)CC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

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

The InChIKey is MYEGMZNMKXOWTD-ILFLPXHFSA-N. The full InChI is InChI=1S/C43H69N11O13S/c1-6-24(4)37-42(65)50-28(13-14-32(44)56)39(62)52-31(20-33(45)57)40(63)51-29(43(66)54(5)22-36(60)48-27(12-7-23(2)3)38(61)47-21-34(46)58)15-17-68(67)18-16-35(59)49-30(41(64)53-37)19-25-8-10-26(55)11-9-25/h8-11,23-24,27-31,35,37,49,55,59H,6-7,12-22H2,1-5H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,60)(H,50,65)(H,51,63)(H,52,62)(H,53,64)/t24-,27-,28-,29-,30+,31-,35?,37-,68?/m0/s1.

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

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 980.16 g/mol, XLogP of -4.14, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15-pentaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118569209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).