3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide

C32H37N7O6 — CID 169417388

IUPAC3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide
SMILESC[C@@H](O)[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)CCCCNC1=O
InChIInChI=1S/C32H37N7O6/c1-19(40)28-31(44)33-16-8-7-13-23(36-27(41)15-14-26-34-21-11-5-6-12-22(21)35-26)29(42)37-24(17-20-9-3-2-4-10-20)32-38-25(18-45-32)30(43)39-28/h2-6,9-12,18-19,23-24,28,40H,7-8,13-17H2,1H3,(H,33,44)(H,34,35)(H,36,41)(H,37,42)(H,39,43)/t19-,23+,24+,28+/m1/s1
InChIKeyYCOLMSACEVPHFF-MDBKUQDNSA-N
MW615.69 g/mol
LogP1.85
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide

3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide (PubChem CID 169417388) has the molecular formula C32H37N7O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide
PubChem CID169417388
Molecular FormulaC32H37N7O6
Molecular Weight615.69 g/mol
Exact Mass615.28
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide
SMILESC[C@@H](O)[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)CCCCNC1=O
InChIInChI=1S/C32H37N7O6/c1-19(40)28-31(44)33-16-8-7-13-23(36-27(41)15-14-26-34-21-11-5-6-12-22(21)35-26)29(42)37-24(17-20-9-3-2-4-10-20)32-38-25(18-45-32)30(43)39-28/h2-6,9-12,18-19,23-24,28,40H,7-8,13-17H2,1H3,(H,33,44)(H,34,35)(H,36,41)(H,37,42)(H,39,43)/t19-,23+,24+,28+/m1/s1
InChIKeyYCOLMSACEVPHFF-MDBKUQDNSA-N
XLogP1.85
TPSA191.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
CID 169415815
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
CID 169416122
acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 171340196
(2S)-N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417004
N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide
CID 169415935
(2S)-N-[(4S,11S,14S)-4-benzyl-14-methyl-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417081
(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
CID 169421485
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
CID 169419422
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 155491742
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide
CID 74230128

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide (CID 169417388) is 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide is C[C@@H](O)[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)CCCCNC1=O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide?
The InChIKey is YCOLMSACEVPHFF-MDBKUQDNSA-N. The full InChI is InChI=1S/C32H37N7O6/c1-19(40)28-31(44)33-16-8-7-13-23(36-27(41)15-14-26-34-21-11-5-6-12-22(21)35-26)29(42)37-24(17-20-9-3-2-4-10-20)32-38-25(18-45-32)30(43)39-28/h2-6,9-12,18-19,23-24,28,40H,7-8,13-17H2,1H3,(H,33,44)(H,34,35)(H,36,41)(H,37,42)(H,39,43)/t19-,23+,24+,28+/m1/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide?
3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide has a molecular weight of 615.69 g/mol, XLogP of 1.85, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide is sourced from PubChem (CID 169417388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).