(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

C29H37N3O5 — CID 50944085

IUPAC(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)28(34)32-16-10-14-26(32)29(35)31-15-9-13-25(31)27(33)30-20(3)21-11-7-6-8-12-21/h6-8,11-12,17-20,25-26H,4-5,9-10,13-16H2,1-3H3,(H,30,33)/t20-,25-,26-/m0/s1
InChIKeyUCAMDRWFPWPRIG-XZZVZQAVSA-N
MW507.63 g/mol
LogP3.96
Rot. Bonds9

About (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 50944085) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID50944085
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)28(34)32-16-10-14-26(32)29(35)31-15-9-13-25(31)27(33)30-20(3)21-11-7-6-8-12-21/h6-8,11-12,17-20,25-26H,4-5,9-10,13-16H2,1-3H3,(H,30,33)/t20-,25-,26-/m0/s1
InChIKeyUCAMDRWFPWPRIG-XZZVZQAVSA-N
XLogP3.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985913
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 51049676
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(2S)-1-benzoyl-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92668241
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 42702590
(2R)-1-(3,5-dichlorobenzoyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95278526
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
(2S)-1-(3-ethoxybenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 94604846
(2R)-N-cyclopropyl-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 94061711
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 50944085) is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is UCAMDRWFPWPRIG-XZZVZQAVSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)28(34)32-16-10-14-26(32)29(35)31-15-9-13-25(31)27(33)30-20(3)21-11-7-6-8-12-21/h6-8,11-12,17-20,25-26H,4-5,9-10,13-16H2,1-3H3,(H,30,33)/t20-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).