benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate

C24H29N3O3 — CID 178135953

IUPACbenzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N3O3/c1-2-3-12-22(27-24(29)30-17-18-9-5-4-6-10-18)23(28)25-15-14-19-16-26-21-13-8-7-11-20(19)21/h4-11,13,16,22,26H,2-3,12,14-15,17H2,1H3,(H,25,28)(H,27,29)/t22-/m0/s1
InChIKeyRHLPOMQKHJDUEC-QFIPXVFZSA-N
MW407.51 g/mol
LogP4.31
Rot. Bonds10

About benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 178135953) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate
PubChem CID178135953
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namebenzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N3O3/c1-2-3-12-22(27-24(29)30-17-18-9-5-4-6-10-18)23(28)25-15-14-19-16-26-21-13-8-7-11-20(19)21/h4-11,13,16,22,26H,2-3,12,14-15,17H2,1H3,(H,25,28)(H,27,29)/t22-/m0/s1
InChIKeyRHLPOMQKHJDUEC-QFIPXVFZSA-N
XLogP4.31
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.31
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
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 103830896
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
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
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
(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)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate (CID 178135953) is benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is RHLPOMQKHJDUEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-3-12-22(27-24(29)30-17-18-9-5-4-6-10-18)23(28)25-15-14-19-16-26-21-13-8-7-11-20(19)21/h4-11,13,16,22,26H,2-3,12,14-15,17H2,1H3,(H,25,28)(H,27,29)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 178135953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).