(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide

C27H35ClN4O3 — CID 166861808

IUPAC(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@H]1C[C@H](c2ccc(Cl)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1ccccc1
InChIInChI=1S/C27H35ClN4O3/c1-16(2)24(31-25(33)17(3)29)27(35)32-15-21(20-10-12-22(28)13-11-20)14-23(32)26(34)30-18(4)19-8-6-5-7-9-19/h5-13,16-18,21,23-24H,14-15,29H2,1-4H3,(H,30,34)(H,31,33)/t17-,18?,21-,23+,24-/m0/s1
InChIKeyLEHPPXNBJMKVRL-BAKVXQGBSA-N
MW499.06 g/mol
LogP3.39
Rot. Bonds8

About (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide

(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 166861808) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID166861808
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@H]1C[C@H](c2ccc(Cl)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1ccccc1
InChIInChI=1S/C27H35ClN4O3/c1-16(2)24(31-25(33)17(3)29)27(35)32-15-21(20-10-12-22(28)13-11-20)14-23(32)26(34)30-18(4)19-8-6-5-7-9-19/h5-13,16-18,21,23-24H,14-15,29H2,1-4H3,(H,30,34)(H,31,33)/t17-,18?,21-,23+,24-/m0/s1
InChIKeyLEHPPXNBJMKVRL-BAKVXQGBSA-N
XLogP3.39
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 162099517
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
3,5-difluoro-4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507615
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
CID 507611
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
tert-butyl (2R,4S)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 41244220
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 25407730
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 175083933

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide (CID 166861808) is (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide is CC(NC(=O)[C@H]1C[C@H](c2ccc(Cl)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1ccccc1.
What is the InChIKey of (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is LEHPPXNBJMKVRL-BAKVXQGBSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-16(2)24(31-25(33)17(3)29)27(35)32-15-21(20-10-12-22(28)13-11-20)14-23(32)26(34)30-18(4)19-8-6-5-7-9-19/h5-13,16-18,21,23-24H,14-15,29H2,1-4H3,(H,30,34)(H,31,33)/t17-,18?,21-,23+,24-/m0/s1.
What are the key properties of (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 499.06 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166861808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).