[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C29H39N3O4 — CID 46881086

IUPAC[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H39N3O4/c1-5-6-17-24(26(33)27(34)30-21(2)23-15-11-8-12-16-23)31-28(35)36-25-19-32(20-29(25,3)4)18-22-13-9-7-10-14-22/h7-16,21,24-25H,5-6,17-20H2,1-4H3,(H,30,34)(H,31,35)/t21-,24+,25-/m1/s1
InChIKeyUVTULHSDBOGCQU-IEZKXTBUSA-N
MW493.65 g/mol
LogP4.63
Rot. Bonds11

About [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 46881086) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID46881086
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H39N3O4/c1-5-6-17-24(26(33)27(34)30-21(2)23-15-11-8-12-16-23)31-28(35)36-25-19-32(20-29(25,3)4)18-22-13-9-7-10-14-22/h7-16,21,24-25H,5-6,17-20H2,1-4H3,(H,30,34)(H,31,35)/t21-,24+,25-/m1/s1
InChIKeyUVTULHSDBOGCQU-IEZKXTBUSA-N
XLogP4.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 46881086) is [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is UVTULHSDBOGCQU-IEZKXTBUSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-6-17-24(26(33)27(34)30-21(2)23-15-11-8-12-16-23)31-28(35)36-25-19-32(20-29(25,3)4)18-22-13-9-7-10-14-22/h7-16,21,24-25H,5-6,17-20H2,1-4H3,(H,30,34)(H,31,35)/t21-,24+,25-/m1/s1.
What are the key properties of [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 46881086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).