1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate

C32H33N3O4 — CID 11016806

IUPAC1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate
SMILESCCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H33N3O4/c1-3-17-32(19-25-20-33-28-15-9-8-14-27(25)28,30(36)34-22(2)23-11-5-4-6-12-23)35-31(37)38-21-26-18-24-13-7-10-16-29(24)39-26/h4-16,18,20,22,33H,3,17,19,21H2,1-2H3,(H,34,36)(H,35,37)/t22-,32+/m0/s1
InChIKeyACTGOTBFGXZMMT-GHRAFVERSA-N
MW523.63 g/mol
LogP6.80
Rot. Bonds10

About 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate

1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate (PubChem CID 11016806) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate
PubChem CID11016806
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate
SMILESCCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H33N3O4/c1-3-17-32(19-25-20-33-28-15-9-8-14-27(25)28,30(36)34-22(2)23-11-5-4-6-12-23)35-31(37)38-21-26-18-24-13-7-10-16-29(24)39-26/h4-16,18,20,22,33H,3,17,19,21H2,1-2H3,(H,34,36)(H,35,37)/t22-,32+/m0/s1
InChIKeyACTGOTBFGXZMMT-GHRAFVERSA-N
XLogP6.80
TPSA96.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate (CID 11016806) is 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate is CCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate?
The InChIKey is ACTGOTBFGXZMMT-GHRAFVERSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-3-17-32(19-25-20-33-28-15-9-8-14-27(25)28,30(36)34-22(2)23-11-5-4-6-12-23)35-31(37)38-21-26-18-24-13-7-10-16-29(24)39-26/h4-16,18,20,22,33H,3,17,19,21H2,1-2H3,(H,34,36)(H,35,37)/t22-,32+/m0/s1.
What are the key properties of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate?
1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 11016806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).