N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

C35H48N8O9 — CID 135114340

IUPACN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C35H48N8O9/c1-19(2)14-24-30(47)37-20(3)34(51)43-18-22(44)16-27(43)32(49)36-13-9-12-23(38-33(50)26-17-28(45)42(5)35(52)41(26)4)29(46)40-25(31(48)39-24)15-21-10-7-6-8-11-21/h6-8,10-11,17,19-20,22-25,27,44H,9,12-16,18H2,1-5H3,(H,36,49)(H,37,47)(H,38,50)(H,39,48)(H,40,46)/t20-,22+,23-,24-,25+,27-/m0/s1
InChIKeyAYFHFBRDEDBHQL-NTOFMNTNSA-N
MW724.82 g/mol
LogP-2.18
Rot. Bonds6

About N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (PubChem CID 135114340) has the molecular formula C35H48N8O9 and a molecular weight of 724.82 g/mol. Its IUPAC name is N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
PubChem CID135114340
Molecular FormulaC35H48N8O9
Molecular Weight724.82 g/mol
Exact Mass724.35
IUPAC NameN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C35H48N8O9/c1-19(2)14-24-30(47)37-20(3)34(51)43-18-22(44)16-27(43)32(49)36-13-9-12-23(38-33(50)26-17-28(45)42(5)35(52)41(26)4)29(46)40-25(31(48)39-24)15-21-10-7-6-8-11-21/h6-8,10-11,17,19-20,22-25,27,44H,9,12-16,18H2,1-5H3,(H,36,49)(H,37,47)(H,38,50)(H,39,48)(H,40,46)/t20-,22+,23-,24-,25+,27-/m0/s1
InChIKeyAYFHFBRDEDBHQL-NTOFMNTNSA-N
XLogP-2.18
TPSA230.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1-methylpyrrole-2-carboxamide
CID 135105860
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3,3-dimethylbutanamide
CID 135104082
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
CID 135114011
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]pyridine-4-carboxamide
CID 135093549
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 135088349
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-methoxyacetamide
CID 135106127
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide
CID 135095381
N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 169415727
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 135098445
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide
CID 122468050

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (CID 135114340) is N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O.
What is the InChIKey of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The InChIKey is AYFHFBRDEDBHQL-NTOFMNTNSA-N. The full InChI is InChI=1S/C35H48N8O9/c1-19(2)14-24-30(47)37-20(3)34(51)43-18-22(44)16-27(43)32(49)36-13-9-12-23(38-33(50)26-17-28(45)42(5)35(52)41(26)4)29(46)40-25(31(48)39-24)15-21-10-7-6-8-11-21/h6-8,10-11,17,19-20,22-25,27,44H,9,12-16,18H2,1-5H3,(H,36,49)(H,37,47)(H,38,50)(H,39,48)(H,40,46)/t20-,22+,23-,24-,25+,27-/m0/s1.
What are the key properties of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide has a molecular weight of 724.82 g/mol, XLogP of -2.18, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is sourced from PubChem (CID 135114340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).