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

C44H69N11O14S — CID 118569108

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

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118569108) 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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118569108
• 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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CCS(=O)(=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)N[C@@H](CC(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C44H69N11O14S/c1-6-8-27(39(62)53-30(19-23(3)4)38(61)48-22-35(47)59)50-41(64)29-15-17-70(68,69)18-16-36(60)49-31(20-25-9-11-26(56)12-10-25)43(66)55-37(24(5)7-2)44(67)52-28(13-14-33(45)57)40(63)54-32(21-34(46)58)42(65)51-29/h9-12,23-24,27-32,37,56H,6-8,13-22H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,64)(H,51,65)(H,52,67)(H,53,62)(H,54,63)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
• InChIKey: RPKSFYCQKNXSLZ-VNHOCEMUSA-N
• XLogP: -3.83
• TPSA: 416.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.17
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118569108) is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-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-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CCC[C@H](NC(=O)[C@@H]1CCS(=O)(=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)N[C@@H](CC(C)C)C(=O)NCC(N)=O.

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

The InChIKey is RPKSFYCQKNXSLZ-VNHOCEMUSA-N. The full InChI is InChI=1S/C44H69N11O14S/c1-6-8-27(39(62)53-30(19-23(3)4)38(61)48-22-35(47)59)50-41(64)29-15-17-70(68,69)18-16-36(60)49-31(20-25-9-11-26(56)12-10-25)43(66)55-37(24(5)7-2)44(67)52-28(13-14-33(45)57)40(63)54-32(21-34(46)58)42(65)51-29/h9-12,23-24,27-32,37,56H,6-8,13-22H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,64)(H,51,65)(H,52,67)(H,53,62)(H,54,63)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1.

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

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1008.17 g/mol, XLogP of -3.83, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118569108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).