methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate

C30H32ClN3O5 — CID 54516306

IUPACmethyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20(39-19-21-10-5-3-6-11-21)27(33-30(37)32-25-15-9-14-24(31)17-25)28(35)34-18-23(16-26(34)29(36)38-2)22-12-7-4-8-13-22/h3-15,17,20,23,26-27H,16,18-19H2,1-2H3,(H2,32,33,37)/t20-,23-,26-,27+/m1/s1
InChIKeyYMQOQYWTPMDCNG-YVAZPRMJSA-N
MW550.06 g/mol
LogP4.99
Rot. Bonds9

About methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate

methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate (PubChem CID 54516306) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate
PubChem CID54516306
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Namemethyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20(39-19-21-10-5-3-6-11-21)27(33-30(37)32-25-15-9-14-24(31)17-25)28(35)34-18-23(16-26(34)29(36)38-2)22-12-7-4-8-13-22/h3-15,17,20,23,26-27H,16,18-19H2,1-2H3,(H2,32,33,37)/t20-,23-,26-,27+/m1/s1
InChIKeyYMQOQYWTPMDCNG-YVAZPRMJSA-N
XLogP4.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 67873826
methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54534014
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
2-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-N-(3-chlorophenyl)-3-N-[(3-methylphenyl)methyl]-5-phenylpiperidine-1,3-dicarboxamide
CID 42865494
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 120802542
(2R)-2-(benzylamino)-N-(3-chlorophenyl)propanamide
CID 2608999

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate (CID 54516306) is methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1.
What is the InChIKey of methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is YMQOQYWTPMDCNG-YVAZPRMJSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-20(39-19-21-10-5-3-6-11-21)27(33-30(37)32-25-15-9-14-24(31)17-25)28(35)34-18-23(16-26(34)29(36)38-2)22-12-7-4-8-13-22/h3-15,17,20,23,26-27H,16,18-19H2,1-2H3,(H2,32,33,37)/t20-,23-,26-,27+/m1/s1.
What are the key properties of methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate?
methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54516306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).