[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate

C36H40N4O6 — CID 165366711

IUPAC[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C36H40N4O6/c1-23(2)17-29(37)33(41)44-22-31(24-11-5-4-6-12-24)39-34(42)36(3,19-26-20-38-30-15-9-8-14-28(26)30)40-35(43)45-21-27-18-25-13-7-10-16-32(25)46-27/h4-16,18,20,23,29,31,38H,17,19,21-22,37H2,1-3H3,(H,39,42)(H,40,43)/t29-,31-,36+/m0/s1
InChIKeyQSDHIFQFLSUMRP-DDCZIVEXSA-N
MW624.74 g/mol
LogP5.92
Rot. Bonds13

About [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate

[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 165366711) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate
PubChem CID165366711
Molecular FormulaC36H40N4O6
Molecular Weight624.74 g/mol
Exact Mass624.29
IUPAC Name[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C36H40N4O6/c1-23(2)17-29(37)33(41)44-22-31(24-11-5-4-6-12-24)39-34(42)36(3,19-26-20-38-30-15-9-8-14-28(26)30)40-35(43)45-21-27-18-25-13-7-10-16-32(25)46-27/h4-16,18,20,23,29,31,38H,17,19,21-22,37H2,1-3H3,(H,39,42)(H,40,43)/t29-,31-,36+/m0/s1
InChIKeyQSDHIFQFLSUMRP-DDCZIVEXSA-N
XLogP5.92
TPSA148.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-yl]carbamate
CID 10435926
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylpropyl)propanamide
CID 18409750
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 54398471
CID 70206677
CID 70206677
2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409670
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl]amino]propan-2-yl]carbamic acid
CID 67684517
(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
CID 59960658
2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409679
1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate
CID 11755960

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate (CID 165366711) is [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is QSDHIFQFLSUMRP-DDCZIVEXSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-23(2)17-29(37)33(41)44-22-31(24-11-5-4-6-12-24)39-34(42)36(3,19-26-20-38-30-15-9-8-14-28(26)30)40-35(43)45-21-27-18-25-13-7-10-16-32(25)46-27/h4-16,18,20,23,29,31,38H,17,19,21-22,37H2,1-3H3,(H,39,42)(H,40,43)/t29-,31-,36+/m0/s1.
What are the key properties of [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate?
[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 624.74 g/mol, XLogP of 5.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 165366711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).