N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide

C38H45ClN6O8 — CID 131911403

IUPACN-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)N[C@@H]3C[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H]5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)c2cc1Cl
InChIInChI=1S/C38H45ClN6O8/c1-19-12-31-26(16-27(19)39)23(18-53-31)14-32(47)41-24-15-30-36(50)40-20(2)34(48)42-28-11-7-10-25(28)35(49)44-33(21(3)46)37(51)43-29(38(52)45(30)17-24)13-22-8-5-4-6-9-22/h4-6,8-9,12,16,18,20-21,24-25,28-30,33,46H,7,10-11,13-15,17H2,1-3H3,(H,40,50)(H,41,47)(H,42,48)(H,43,51)(H,44,49)/t20-,21+,24+,25+,28+,29-,30-,33-/m0/s1
InChIKeyGKRSONQBDJEXML-LGHFLBCKSA-N
MW749.27 g/mol
LogP1.42
Rot. Bonds6

About N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide

N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide (PubChem CID 131911403) has the molecular formula C38H45ClN6O8 and a molecular weight of 749.27 g/mol. Its IUPAC name is N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
PubChem CID131911403
Molecular FormulaC38H45ClN6O8
Molecular Weight749.27 g/mol
Exact Mass748.30
IUPAC NameN-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)N[C@@H]3C[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H]5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)c2cc1Cl
InChIInChI=1S/C38H45ClN6O8/c1-19-12-31-26(16-27(19)39)23(18-53-31)14-32(47)41-24-15-30-36(50)40-20(2)34(48)42-28-11-7-10-25(28)35(49)44-33(21(3)46)37(51)43-29(38(52)45(30)17-24)13-22-8-5-4-6-9-22/h4-6,8-9,12,16,18,20-21,24-25,28-30,33,46H,7,10-11,13-15,17H2,1-3H3,(H,40,50)(H,41,47)(H,42,48)(H,43,51)(H,44,49)/t20-,21+,24+,25+,28+,29-,30-,33-/m0/s1
InChIKeyGKRSONQBDJEXML-LGHFLBCKSA-N
XLogP1.42
TPSA199.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.27
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide with MolForge

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Related Compounds

(2R)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]oxolane-2-carboxamide
CID 131947566
(1R,9aR)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 131913870
4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
CID 131906934
N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
CID 131936291
N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
CID 131934387
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide
CID 131946149
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854475
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide (CID 131911403) is N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)N[C@@H]3C[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H]5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)c2cc1Cl.
What is the InChIKey of N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide?
The InChIKey is GKRSONQBDJEXML-LGHFLBCKSA-N. The full InChI is InChI=1S/C38H45ClN6O8/c1-19-12-31-26(16-27(19)39)23(18-53-31)14-32(47)41-24-15-30-36(50)40-20(2)34(48)42-28-11-7-10-25(28)35(49)44-33(21(3)46)37(51)43-29(38(52)45(30)17-24)13-22-8-5-4-6-9-22/h4-6,8-9,12,16,18,20-21,24-25,28-30,33,46H,7,10-11,13-15,17H2,1-3H3,(H,40,50)(H,41,47)(H,42,48)(H,43,51)(H,44,49)/t20-,21+,24+,25+,28+,29-,30-,33-/m0/s1.
What are the key properties of N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide?
N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide has a molecular weight of 749.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 131911403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).