(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

C36H37N9O12S — CID 57307858

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(=NCC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H37N9O12S/c46-31(15-22-1-7-26(8-2-22)43(51)52)39-35(40-32(47)16-23-3-9-27(10-4-23)44(53)54)37-18-33(48)38-25-13-14-41(19-25)34(49)30-17-29(58)20-42(30)36(50)57-21-24-5-11-28(12-6-24)45(55)56/h1-12,25,29-30,58H,13-21H2,(H,38,48)(H2,37,39,40,46,47)/t25-,29-,30-/m0/s1
InChIKeyZFAWQWRVIUYKNZ-ARVREXMNSA-N
MW819.81 g/mol
LogP2.21
Rot. Bonds13

About (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 57307858) has the molecular formula C36H37N9O12S and a molecular weight of 819.81 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID57307858
Molecular FormulaC36H37N9O12S
Molecular Weight819.81 g/mol
Exact Mass819.23
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(=NCC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H37N9O12S/c46-31(15-22-1-7-26(8-2-22)43(51)52)39-35(40-32(47)16-23-3-9-27(10-4-23)44(53)54)37-18-33(48)38-25-13-14-41(19-25)34(49)30-17-29(58)20-42(30)36(50)57-21-24-5-11-28(12-6-24)45(55)56/h1-12,25,29-30,58H,13-21H2,(H,38,48)(H2,37,39,40,46,47)/t25-,29-,30-/m0/s1
InChIKeyZFAWQWRVIUYKNZ-ARVREXMNSA-N
XLogP2.21
TPSA278.93 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.81
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[[1-amino-3-[(4-nitrophenyl)methoxy]-3-oxopropylidene]amino]methyl]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57305624
(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 151205906
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 173254424
3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175803732
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 57307858) is (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is O=C(Cc1ccc([N+](=O)[O-])cc1)NC(=NCC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)NC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ZFAWQWRVIUYKNZ-ARVREXMNSA-N. The full InChI is InChI=1S/C36H37N9O12S/c46-31(15-22-1-7-26(8-2-22)43(51)52)39-35(40-32(47)16-23-3-9-27(10-4-23)44(53)54)37-18-33(48)38-25-13-14-41(19-25)34(49)30-17-29(58)20-42(30)36(50)57-21-24-5-11-28(12-6-24)45(55)56/h1-12,25,29-30,58H,13-21H2,(H,38,48)(H2,37,39,40,46,47)/t25-,29-,30-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 819.81 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57307858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).