(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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C44H67N11O14S — CID 118569118

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]-N-cyclopropyl-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-[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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118569118) has the molecular formula C44H67N11O14S and a molecular weight of 1006.15 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]-N-cyclopropyl-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-[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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118569118
• Molecular Formula: C44H67N11O14S
• Molecular Weight: 1006.15 g/mol
• Exact Mass: 1005.46
• 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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CN(C(=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)C1CC1)C(=O)NCC(N)=O
• InChI: InChI=1S/C44H67N11O14S/c1-5-23(3)37(42(65)48-21-34(47)59)53-36(61)22-55(26-9-10-26)44(67)29-15-17-70(68,69)18-16-35(60)49-30(19-25-7-11-27(56)12-8-25)41(64)54-38(24(4)6-2)43(66)50-28(13-14-32(45)57)39(62)52-31(20-33(46)58)40(63)51-29/h7-8,11-12,23-24,26,28-31,37-38,56H,5-6,9-10,13-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,65)(H,49,60)(H,50,66)(H,51,63)(H,52,62)(H,53,61)(H,54,64)/t23-,24-,28-,29-,30-,31-,37-,38-/m0/s1
• InChIKey: BBECTZUFWJAJFF-BZVCTVPMSA-N
• XLogP: -4.12
• TPSA: 407.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.15
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	11
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-[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]-N-cyclopropyl-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-[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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118569118) 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]-N-cyclopropyl-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-[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]-N-cyclopropyl-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-[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]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC[C@H](C)[C@H](NC(=O)CN(C(=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)C1CC1)C(=O)NCC(N)=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]-N-cyclopropyl-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 BBECTZUFWJAJFF-BZVCTVPMSA-N. The full InChI is InChI=1S/C44H67N11O14S/c1-5-23(3)37(42(65)48-21-34(47)59)53-36(61)22-55(26-9-10-26)44(67)29-15-17-70(68,69)18-16-35(60)49-30(19-25-7-11-27(56)12-8-25)41(64)54-38(24(4)6-2)43(66)50-28(13-14-32(45)57)39(62)52-31(20-33(46)58)40(63)51-29/h7-8,11-12,23-24,26,28-31,37-38,56H,5-6,9-10,13-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,65)(H,49,60)(H,50,66)(H,51,63)(H,52,62)(H,53,61)(H,54,64)/t23-,24-,28-,29-,30-,31-,37-,38-/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]-N-cyclopropyl-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-[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]-N-cyclopropyl-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 1006.15 g/mol, XLogP of -4.12, 19 rotatable bonds, 11 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-[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]-N-cyclopropyl-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 118569118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).