[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate

C30H41N3O4 — CID 131720294

IUPAC[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)O[C@H](c1ccccc1)C(C)C
InChIInChI=1S/C30H41N3O4/c1-5-22(4)27(31)30(36)33(19-23-13-8-6-9-14-23)29(35)25-17-12-18-32(25)20-26(34)37-28(21(2)3)24-15-10-7-11-16-24/h6-11,13-16,21-22,25,27-28H,5,12,17-20,31H2,1-4H3/t22-,25-,27-,28-/m0/s1
InChIKeyZZUQHVFKWRUCAR-DVHLBBAASA-N
MW507.68 g/mol
LogP4.32
Rot. Bonds11

About [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate

[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate (PubChem CID 131720294) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
PubChem CID131720294
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)O[C@H](c1ccccc1)C(C)C
InChIInChI=1S/C30H41N3O4/c1-5-22(4)27(31)30(36)33(19-23-13-8-6-9-14-23)29(35)25-17-12-18-32(25)20-26(34)37-28(21(2)3)24-15-10-7-11-16-24/h6-11,13-16,21-22,25,27-28H,5,12,17-20,31H2,1-4H3/t22-,25-,27-,28-/m0/s1
InChIKeyZZUQHVFKWRUCAR-DVHLBBAASA-N
XLogP4.32
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619661
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67620062
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 131720298
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 131720285
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
CID 67619858
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
2-[2-(1-aminoethyl)piperidin-1-yl]-N-benzyl-N-methylacetamide
CID 63255807
2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
CID 119358457
(2S,3S)-2-amino-N,3-dimethyl-N-(1-phenylethyl)pentanamide
CID 61164093
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate?
The IUPAC name of [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate (CID 131720294) is [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate.
What is the SMILES notation for [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate?
The canonical SMILES for [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate is CC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)O[C@H](c1ccccc1)C(C)C.
What is the InChIKey of [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate?
The InChIKey is ZZUQHVFKWRUCAR-DVHLBBAASA-N. The full InChI is InChI=1S/C30H41N3O4/c1-5-22(4)27(31)30(36)33(19-23-13-8-6-9-14-23)29(35)25-17-12-18-32(25)20-26(34)37-28(21(2)3)24-15-10-7-11-16-24/h6-11,13-16,21-22,25,27-28H,5,12,17-20,31H2,1-4H3/t22-,25-,27-,28-/m0/s1.
What are the key properties of [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate?
[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate has a molecular weight of 507.68 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 131720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).