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

C28H29N3O4 — CID 24547191

IUPACbenzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-31(18-20-12-14-23(34-2)15-13-20)27(32)26(16-22-17-29-25-11-7-6-10-24(22)25)30-28(33)35-19-21-8-4-3-5-9-21/h3-15,17,26,29H,16,18-19H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyWEEAQOGJYGFZFK-SANMLTNESA-N
MW471.56 g/mol
LogP4.67
Rot. Bonds9

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

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 24547191) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID24547191
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-31(18-20-12-14-23(34-2)15-13-20)27(32)26(16-22-17-29-25-11-7-6-10-24(22)25)30-28(33)35-19-21-8-4-3-5-9-21/h3-15,17,26,29H,16,18-19H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyWEEAQOGJYGFZFK-SANMLTNESA-N
XLogP4.67
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24547965
benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24546888
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 31239015
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (CID 24547191) is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is COc1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WEEAQOGJYGFZFK-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-31(18-20-12-14-23(34-2)15-13-20)27(32)26(16-22-17-29-25-11-7-6-10-24(22)25)30-28(33)35-19-21-8-4-3-5-9-21/h3-15,17,26,29H,16,18-19H2,1-2H3,(H,30,33)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 471.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).