(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C44H69N11O14S — CID 118569202

About (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118569202) has the molecular formula C44H69N11O14S and a molecular weight of 1008.17 g/mol. Its IUPAC name is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118569202
• Molecular Formula: C44H69N11O14S
• Molecular Weight: 1008.17 g/mol
• Exact Mass: 1007.47
• IUPAC Name: (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-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)(=O)CC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C44H69N11O14S/c1-5-24(4)38-43(66)51-28(12-13-33(45)57)40(63)53-32(20-34(46)58)41(64)52-29(44(67)55(26-8-9-26)22-37(61)50-30(18-23(2)3)39(62)48-21-35(47)59)14-16-70(68,69)17-15-36(60)49-31(42(65)54-38)19-25-6-10-27(56)11-7-25/h6-7,10-11,23-24,26,28-32,36,38,49,56,60H,5,8-9,12-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t24-,28-,29-,30-,31-,32-,36?,38-/m0/s1
• InChIKey: QEVPPLFHUROACD-QQHGPABYSA-N
• XLogP: -4.33
• TPSA: 410.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.17
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118569202) is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-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)(=O)CC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CC2)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,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is QEVPPLFHUROACD-QQHGPABYSA-N. The full InChI is InChI=1S/C44H69N11O14S/c1-5-24(4)38-43(66)51-28(12-13-33(45)57)40(63)53-32(20-34(46)58)41(64)52-29(44(67)55(26-8-9-26)22-37(61)50-30(18-23(2)3)39(62)48-21-35(47)59)14-16-70(68,69)17-15-36(60)49-31(42(65)54-38)19-25-6-10-27(56)11-7-25/h6-7,10-11,23-24,26,28-32,36,38,49,56,60H,5,8-9,12-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t24-,28-,29-,30-,31-,32-,36?,38-/m0/s1.

What are the key properties of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1008.17 g/mol, XLogP of -4.33, 19 rotatable bonds, 12 hydrogen bond donors, and 15 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)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-18-hydroxy-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15-hexaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).