3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide

C32H40N8O5 — CID 169412574

IUPAC3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide
SMILESCCc1nccn1CCC(=O)N[C@H]1CCCCNC(=O)c2nc(oc2C)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C32H40N8O5/c1-4-26-33-14-16-40(26)15-12-27(41)37-24-11-7-8-13-34-31(44)28-20(3)45-32(39-28)19(2)36-30(43)25(38-29(24)42)17-21-18-35-23-10-6-5-9-22(21)23/h5-6,9-10,14,16,18-19,24-25,35H,4,7-8,11-13,15,17H2,1-3H3,(H,34,44)(H,36,43)(H,37,41)(H,38,42)/t19-,24+,25-/m1/s1
InChIKeyYZEDJZMQAXGQIA-BTZRARBUSA-N
MW616.72 g/mol
LogP2.62
Rot. Bonds7

About 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide

3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide (PubChem CID 169412574) has the molecular formula C32H40N8O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide
PubChem CID169412574
Molecular FormulaC32H40N8O5
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC Name3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide
SMILESCCc1nccn1CCC(=O)N[C@H]1CCCCNC(=O)c2nc(oc2C)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C32H40N8O5/c1-4-26-33-14-16-40(26)15-12-27(41)37-24-11-7-8-13-34-31(44)28-20(3)45-32(39-28)19(2)36-30(43)25(38-29(24)42)17-21-18-35-23-10-6-5-9-22(21)23/h5-6,9-10,14,16,18-19,24-25,35H,4,7-8,11-13,15,17H2,1-3H3,(H,34,44)(H,36,43)(H,37,41)(H,38,42)/t19-,24+,25-/m1/s1
InChIKeyYZEDJZMQAXGQIA-BTZRARBUSA-N
XLogP2.62
TPSA176.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide with MolForge

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Related Compounds

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-3-(2-ethylimidazol-1-yl)propanamide
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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
1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
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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-(2-oxopyrrolidin-1-yl)acetamide
CID 135098445
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
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CID 177399190
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(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide (CID 169412574) is 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide is CCc1nccn1CCC(=O)N[C@H]1CCCCNC(=O)c2nc(oc2C)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide?
The InChIKey is YZEDJZMQAXGQIA-BTZRARBUSA-N. The full InChI is InChI=1S/C32H40N8O5/c1-4-26-33-14-16-40(26)15-12-27(41)37-24-11-7-8-13-34-31(44)28-20(3)45-32(39-28)19(2)36-30(43)25(38-29(24)42)17-21-18-35-23-10-6-5-9-22(21)23/h5-6,9-10,14,16,18-19,24-25,35H,4,7-8,11-13,15,17H2,1-3H3,(H,34,44)(H,36,43)(H,37,41)(H,38,42)/t19-,24+,25-/m1/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide?
3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide has a molecular weight of 616.72 g/mol, XLogP of 2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide is sourced from PubChem (CID 169412574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).