(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C25H36N4O4 — CID 102394151

IUPAC(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H36N4O4/c1-25(2,3)24(33)29-15-9-13-20(29)23(32)28-14-8-12-19(28)22(31)27-18(21(30)26-4)16-17-10-6-5-7-11-17/h5-7,10-11,18-20H,8-9,12-16H2,1-4H3,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1
InChIKeyVFVQLRATIFTOHE-HSALFYBXSA-N
MW456.59 g/mol
LogP1.49
Rot. Bonds6

About (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102394151) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102394151
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H36N4O4/c1-25(2,3)24(33)29-15-9-13-20(29)23(32)28-14-8-12-19(28)22(31)27-18(21(30)26-4)16-17-10-6-5-7-11-17/h5-7,10-11,18-20H,8-9,12-16H2,1-4H3,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1
InChIKeyVFVQLRATIFTOHE-HSALFYBXSA-N
XLogP1.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121254
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[2-(2-hydroxyethylamino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 69121565
(2R)-2-[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 80749163

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 102394151) is (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VFVQLRATIFTOHE-HSALFYBXSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-25(2,3)24(33)29-15-9-13-20(29)23(32)28-14-8-12-19(28)22(31)27-18(21(30)26-4)16-17-10-6-5-7-11-17/h5-7,10-11,18-20H,8-9,12-16H2,1-4H3,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1.
What are the key properties of (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102394151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).