(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

C28H32N6O9S — CID 57305624

IUPAC(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
SMILESN/C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)=N\C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C28H32N6O9S/c29-25(12-26(35)42-16-18-1-5-21(6-2-18)33(38)39)30-13-20-9-10-31(14-20)27(36)24-11-23(44)15-32(24)28(37)43-17-19-3-7-22(8-4-19)34(40)41/h1-8,20,23-24,44H,9-17H2,(H2,29,30)/t20-,23-,24-/m0/s1
InChIKeyOEZGGHAGTDKMOA-OYDLWJJNSA-N
MW628.66 g/mol
LogP2.85
Rot. Bonds11

About (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

(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 (PubChem CID 57305624) has the molecular formula C28H32N6O9S and a molecular weight of 628.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57305624
Molecular FormulaC28H32N6O9S
Molecular Weight628.66 g/mol
Exact Mass628.20
IUPAC Name(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
SMILESN/C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)=N\C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C28H32N6O9S/c29-25(12-26(35)42-16-18-1-5-21(6-2-18)33(38)39)30-13-20-9-10-31(14-20)27(36)24-11-23(44)15-32(24)28(37)43-17-19-3-7-22(8-4-19)34(40)41/h1-8,20,23-24,44H,9-17H2,(H2,29,30)/t20-,23-,24-/m0/s1
InChIKeyOEZGGHAGTDKMOA-OYDLWJJNSA-N
XLogP2.85
TPSA200.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(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
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(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 N-methyl-N-[[(3S)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57099932
(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
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N/C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)=N\C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (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?
The InChIKey is OEZGGHAGTDKMOA-OYDLWJJNSA-N. The full InChI is InChI=1S/C28H32N6O9S/c29-25(12-26(35)42-16-18-1-5-21(6-2-18)33(38)39)30-13-20-9-10-31(14-20)27(36)24-11-23(44)15-32(24)28(37)43-17-19-3-7-22(8-4-19)34(40)41/h1-8,20,23-24,44H,9-17H2,(H2,29,30)/t20-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.66 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57305624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).