benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate

C25H31N3O4 — CID 56615869

IUPACbenzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
SMILESNC(=O)CCCCCN1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C25H31N3O4/c26-22(29)14-8-3-9-16-28-17-15-25(23(28)30,18-20-10-4-1-5-11-20)27-24(31)32-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2,(H2,26,29)(H,27,31)
InChIKeyYCSOABPHOXOPPB-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.17
Rot. Bonds11

About benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 56615869) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
PubChem CID56615869
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namebenzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
SMILESNC(=O)CCCCCN1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C25H31N3O4/c26-22(29)14-8-3-9-16-28-17-15-25(23(28)30,18-20-10-4-1-5-11-20)27-24(31)32-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2,(H2,26,29)(H,27,31)
InChIKeyYCSOABPHOXOPPB-UHFFFAOYSA-N
XLogP3.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R)-1-(3-aminopropyl)-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 23626669
benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 70062322
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate
CID 14189552
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
CID 101003349

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate (CID 56615869) is benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate is NC(=O)CCCCCN1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is YCSOABPHOXOPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c26-22(29)14-8-3-9-16-28-17-15-25(23(28)30,18-20-10-4-1-5-11-20)27-24(31)32-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2,(H2,26,29)(H,27,31).
What are the key properties of benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 56615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).