[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate

C45H52ClN5O9S — CID 167327450

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCc1ccc(C(OC(=O)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N2CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C45H52ClN5O9S/c1-30(2)40(48(6)43(55)44(4,5)49(7)61(58,59)38-22-14-13-21-37(38)51(56)57)41(53)47-36(42(54)50-27-15-16-28-50)29-39(52)60-45(32-17-9-8-10-18-32,33-25-23-31(3)24-26-33)34-19-11-12-20-35(34)46/h8-14,17-26,30,36,40H,15-16,27-29H2,1-7H3,(H,47,53)/t36-,40-,45?/m0/s1
InChIKeyOPIREHFZODHEHT-PZIBKKNASA-N
MW874.46 g/mol
LogP6.47
Rot. Bonds16

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 167327450) has the molecular formula C45H52ClN5O9S and a molecular weight of 874.46 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
PubChem CID167327450
Molecular FormulaC45H52ClN5O9S
Molecular Weight874.46 g/mol
Exact Mass873.32
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCc1ccc(C(OC(=O)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N2CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C45H52ClN5O9S/c1-30(2)40(48(6)43(55)44(4,5)49(7)61(58,59)38-22-14-13-21-37(38)51(56)57)41(53)47-36(42(54)50-27-15-16-28-50)29-39(52)60-45(32-17-9-8-10-18-32,33-25-23-31(3)24-26-33)34-19-11-12-20-35(34)46/h8-14,17-26,30,36,40H,15-16,27-29H2,1-7H3,(H,47,53)/t36-,40-,45?/m0/s1
InChIKeyOPIREHFZODHEHT-PZIBKKNASA-N
XLogP6.47
TPSA176.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.46
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 167327446
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 168737532
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 155088493
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
CID 171433718
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
CID 15142116
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate
CID 175845041

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate (CID 167327450) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate is Cc1ccc(C(OC(=O)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N2CCCC2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The InChIKey is OPIREHFZODHEHT-PZIBKKNASA-N. The full InChI is InChI=1S/C45H52ClN5O9S/c1-30(2)40(48(6)43(55)44(4,5)49(7)61(58,59)38-22-14-13-21-37(38)51(56)57)41(53)47-36(42(54)50-27-15-16-28-50)29-39(52)60-45(32-17-9-8-10-18-32,33-25-23-31(3)24-26-33)34-19-11-12-20-35(34)46/h8-14,17-26,30,36,40H,15-16,27-29H2,1-7H3,(H,47,53)/t36-,40-,45?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 874.46 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 167327450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).