(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

C30H33N5O4S — CID 10721590

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/t25-,27-/m0/s1
InChIKeyKBBXXVKUKBWTIG-BDYUSTAISA-N
MW559.69 g/mol
LogP3.82
Rot. Bonds10

About (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10721590) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10721590
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/t25-,27-/m0/s1
InChIKeyKBBXXVKUKBWTIG-BDYUSTAISA-N
XLogP3.82
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-{1-[3-(3-Isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-3-(4-nitro-phenyl)-urea
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(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide
CID 10767720
2-[3-Benzoyl-1-(2-nitro-benzyl)-thioureido]-N-hydroxy-propionamide
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(2S,3S)-3-methyl-2-[(3-nitrophenyl)carbamothioylamino]-N-[(2R)-1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]pentanamide
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Me-Ala-Phe(4-NO2)-Pro-Phe-NH2
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(2R)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10721590) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is KBBXXVKUKBWTIG-BDYUSTAISA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/t25-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10721590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).