benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate

C23H29N3O3 — CID 54508286

IUPACbenzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C23H29N3O3/c24-13-7-6-12-21(26-23(28)29-16-17-8-2-1-3-9-17)22(27)25-20-14-18-10-4-5-11-19(18)15-20/h1-5,8-11,20-21H,6-7,12-16,24H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyYHGWLVGCDQQVSD-NRFANRHFSA-N
MW395.50 g/mol
LogP2.69
Rot. Bonds9

About benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 54508286) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
PubChem CID54508286
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namebenzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C23H29N3O3/c24-13-7-6-12-21(26-23(28)29-16-17-8-2-1-3-9-17)22(27)25-20-14-18-10-4-5-11-19(18)15-20/h1-5,8-11,20-21H,6-7,12-16,24H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyYHGWLVGCDQQVSD-NRFANRHFSA-N
XLogP2.69
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate (CID 54508286) is benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is YHGWLVGCDQQVSD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O3/c24-13-7-6-12-21(26-23(28)29-16-17-8-2-1-3-9-17)22(27)25-20-14-18-10-4-5-11-19(18)15-20/h1-5,8-11,20-21H,6-7,12-16,24H2,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54508286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).