benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate

C25H32N4O4 — CID 53317488

IUPACbenzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESNCCCC[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C25H32N4O4/c26-15-8-7-13-21(22(27)30)28-23(31)25(17-19-9-3-1-4-10-19)14-16-29(25)24(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,26H2,(H2,27,30)(H,28,31)/t21-,25?/m0/s1
InChIKeyJDVHNHSTBIHGFZ-BWDMCYIDSA-N
MW452.56 g/mol
LogP2.11
Rot. Bonds11

About benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate

benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 53317488) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID53317488
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namebenzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESNCCCC[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C25H32N4O4/c26-15-8-7-13-21(22(27)30)28-23(31)25(17-19-9-3-1-4-10-19)14-16-29(25)24(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,26H2,(H2,27,30)(H,28,31)/t21-,25?/m0/s1
InChIKeyJDVHNHSTBIHGFZ-BWDMCYIDSA-N
XLogP2.11
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2R)-2-benzyl-2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 53326611
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11632533
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 53317488) is benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate is NCCCC[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is JDVHNHSTBIHGFZ-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-15-8-7-13-21(22(27)30)28-23(31)25(17-19-9-3-1-4-10-19)14-16-29(25)24(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18,26H2,(H2,27,30)(H,28,31)/t21-,25?/m0/s1.
What are the key properties of benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 53317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).