(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide

C22H31N3O3 — CID 53361810

IUPAC(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-15(2)13-18(24-20(26)17-10-11-17)22(28)25-12-6-9-19(25)21(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyWRAOSHBRBQERBC-OALUTQOASA-N
MW385.51 g/mol
LogP2.23
Rot. Bonds8

About (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 53361810) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
PubChem CID53361810
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-15(2)13-18(24-20(26)17-10-11-17)22(28)25-12-6-9-19(25)21(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyWRAOSHBRBQERBC-OALUTQOASA-N
XLogP2.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 53361810) is (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WRAOSHBRBQERBC-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)13-18(24-20(26)17-10-11-17)22(28)25-12-6-9-19(25)21(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).