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

C43H67N11O13S — CID 118569190

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

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118569190) has the molecular formula C43H67N11O13S and a molecular weight of 978.14 g/mol. Its IUPAC name is (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118569190
• Molecular Formula: C43H67N11O13S
• Molecular Weight: 978.14 g/mol
• Exact Mass: 977.46
• IUPAC Name: (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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)NCCCC(=O)N[C@@H](CC(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/C43H67N11O13S/c1-5-24(4)37-43(66)52-27(12-13-32(44)56)40(63)53-31(21-33(45)57)41(64)51-28(38(61)47-16-6-7-35(59)49-29(19-23(2)3)39(62)48-22-34(46)58)14-17-68(67)18-15-36(60)50-30(42(65)54-37)20-25-8-10-26(55)11-9-25/h8-11,23-24,27-31,37,55H,5-7,12-22H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,64)(H,52,66)(H,53,63)(H,54,65)/t24-,27-,28-,29-,30+,31-,37-,68?/m0/s1
• InChIKey: MYUPIBSLFBCEHF-ZQSSVDAQSA-N
• XLogP: -3.88
• TPSA: 399.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.14
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118569190) is (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-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)NCCCC(=O)N[C@@H](CC(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-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is MYUPIBSLFBCEHF-ZQSSVDAQSA-N. The full InChI is InChI=1S/C43H67N11O13S/c1-5-24(4)37-43(66)52-27(12-13-32(44)56)40(63)53-31(21-33(45)57)41(64)51-28(38(61)47-16-6-7-35(59)49-29(19-23(2)3)39(62)48-22-34(46)58)14-17-68(67)18-15-36(60)50-30(42(65)54-37)20-25-8-10-26(55)11-9-25/h8-11,23-24,27-31,37,55H,5-7,12-22H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,64)(H,52,66)(H,53,63)(H,54,65)/t24-,27-,28-,29-,30+,31-,37-,68?/m0/s1.

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

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 978.14 g/mol, XLogP of -3.88, 20 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118569190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).