benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate

C32H45N3O4 — CID 93095595

IUPACbenzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)CC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H45N3O4/c1-32(2,3)23-29(36)33-19-11-10-16-28(34-31(38)39-24-27-14-8-5-9-15-27)30(37)35-20-17-26(18-21-35)22-25-12-6-4-7-13-25/h4-9,12-15,26,28H,10-11,16-24H2,1-3H3,(H,33,36)(H,34,38)/t28-/m1/s1
InChIKeyKOGKSPZIMSSLHZ-MUUNZHRXSA-N
MW535.73 g/mol
LogP5.49
Rot. Bonds12

About benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 93095595) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
PubChem CID93095595
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Namebenzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)CC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H45N3O4/c1-32(2,3)23-29(36)33-19-11-10-16-28(34-31(38)39-24-27-14-8-5-9-15-27)30(37)35-20-17-26(18-21-35)22-25-12-6-4-7-13-25/h4-9,12-15,26,28H,10-11,16-24H2,1-3H3,(H,33,36)(H,34,38)/t28-/m1/s1
InChIKeyKOGKSPZIMSSLHZ-MUUNZHRXSA-N
XLogP5.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
CID 86596623
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
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
N-[1-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]hexanamide
CID 42703671
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
CID 90826148

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate (CID 93095595) is benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate is CC(C)(C)CC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is KOGKSPZIMSSLHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-32(2,3)23-29(36)33-19-11-10-16-28(34-31(38)39-24-27-14-8-5-9-15-27)30(37)35-20-17-26(18-21-35)22-25-12-6-4-7-13-25/h4-9,12-15,26,28H,10-11,16-24H2,1-3H3,(H,33,36)(H,34,38)/t28-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 93095595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).