(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C24H34N4O4 — CID 10252806

IUPAC(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C=O)C1CCC(N)CC1
InChIInChI=1S/C24H34N4O4/c1-26-19(14-16-6-3-2-4-7-16)24(32)28-13-5-8-20(28)23(31)27-22(21(30)15-29)17-9-11-18(25)12-10-17/h2-4,6-7,15,17-20,22,26H,5,8-14,25H2,1H3,(H,27,31)/t17?,18?,19-,20+,22+/m1/s1
InChIKeyFZHZNNYKIFZSJJ-VTJGNYMCSA-N
MW442.56 g/mol
LogP0.58
Rot. Bonds9

About (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10252806) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10252806
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C=O)C1CCC(N)CC1
InChIInChI=1S/C24H34N4O4/c1-26-19(14-16-6-3-2-4-7-16)24(32)28-13-5-8-20(28)23(31)27-22(21(30)15-29)17-9-11-18(25)12-10-17/h2-4,6-7,15,17-20,22,26H,5,8-14,25H2,1H3,(H,27,31)/t17?,18?,19-,20+,22+/m1/s1
InChIKeyFZHZNNYKIFZSJJ-VTJGNYMCSA-N
XLogP0.58
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646614
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide
CID 173255020
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
CID 53495893
CID 53495893
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 10252806) is (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C=O)C1CCC(N)CC1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FZHZNNYKIFZSJJ-VTJGNYMCSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-26-19(14-16-6-3-2-4-7-16)24(32)28-13-5-8-20(28)23(31)27-22(21(30)15-29)17-9-11-18(25)12-10-17/h2-4,6-7,15,17-20,22,26H,5,8-14,25H2,1H3,(H,27,31)/t17?,18?,19-,20+,22+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10252806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).