benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate

C28H29N3O3 — CID 24543714

IUPACbenzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
SMILESCC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-20(22-12-6-3-7-13-22)17-30-27(32)26(16-23-18-29-25-15-9-8-14-24(23)25)31-28(33)34-19-21-10-4-2-5-11-21/h2-15,18,20,26,29H,16-17,19H2,1H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1
InChIKeyARUOHBMFLPTXOQ-GHZUAHJPSA-N
MW455.56 g/mol
LogP4.93
Rot. Bonds9

About benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate (PubChem CID 24543714) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
PubChem CID24543714
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
SMILESCC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-20(22-12-6-3-7-13-22)17-30-27(32)26(16-23-18-29-25-15-9-8-14-24(23)25)31-28(33)34-19-21-10-4-2-5-11-21/h2-15,18,20,26,29H,16-17,19H2,1H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1
InChIKeyARUOHBMFLPTXOQ-GHZUAHJPSA-N
XLogP4.93
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate (CID 24543714) is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate is CC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate?
The InChIKey is ARUOHBMFLPTXOQ-GHZUAHJPSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20(22-12-6-3-7-13-22)17-30-27(32)26(16-23-18-29-25-15-9-8-14-24(23)25)31-28(33)34-19-21-10-4-2-5-11-21/h2-15,18,20,26,29H,16-17,19H2,1H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate is sourced from PubChem (CID 24543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).