benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate

C29H31N3O4 — CID 54398471

IUPACbenzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(C)NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O4/c1-20(22-13-15-24(35-3)16-14-22)31-27(33)29(2,17-23-18-30-26-12-8-7-11-25(23)26)32-28(34)36-19-21-9-5-4-6-10-21/h4-16,18,20,30H,17,19H2,1-3H3,(H,31,33)(H,32,34)/t20?,29-/m1/s1
InChIKeyVLSABUGWZZCGBX-NORZDRCHSA-N
MW485.58 g/mol
LogP5.28
Rot. Bonds9

About benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 54398471) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID54398471
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namebenzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(C)NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O4/c1-20(22-13-15-24(35-3)16-14-22)31-27(33)29(2,17-23-18-30-26-12-8-7-11-25(23)26)32-28(34)36-19-21-9-5-4-6-10-21/h4-16,18,20,30H,17,19H2,1-3H3,(H,31,33)(H,32,34)/t20?,29-/m1/s1
InChIKeyVLSABUGWZZCGBX-NORZDRCHSA-N
XLogP5.28
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 119956362
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409614
9H-fluoren-9-ylmethyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 19047824
[(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 54398471) is benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1ccc(C(C)NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VLSABUGWZZCGBX-NORZDRCHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20(22-13-15-24(35-3)16-14-22)31-27(33)29(2,17-23-18-30-26-12-8-7-11-25(23)26)32-28(34)36-19-21-9-5-4-6-10-21/h4-16,18,20,30H,17,19H2,1-3H3,(H,31,33)(H,32,34)/t20?,29-/m1/s1.
What are the key properties of benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54398471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).