4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid

C28H35N7O10 — CID 131986627

IUPAC4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1c(OCCCC2CCN(C(=O)O)CC2)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35N7O10/c1-44-22-15-18(26(29)36)13-20(34(40)41)24(22)31-8-2-3-9-32-25-21(35(42)43)14-19(27(30)37)16-23(25)45-12-4-5-17-6-10-33(11-7-17)28(38)39/h2-3,13-17,31-32H,4-12H2,1H3,(H2,29,36)(H2,30,37)(H,38,39)/b3-2+
InChIKeyGGSDJFOXHUSMNH-NSCUHMNNSA-N
MW629.63 g/mol
LogP3.34
Rot. Bonds16

About 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid

4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid (PubChem CID 131986627) has the molecular formula C28H35N7O10 and a molecular weight of 629.63 g/mol. Its IUPAC name is 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
PubChem CID131986627
Molecular FormulaC28H35N7O10
Molecular Weight629.63 g/mol
Exact Mass629.24
IUPAC Name4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1c(OCCCC2CCN(C(=O)O)CC2)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35N7O10/c1-44-22-15-18(26(29)36)13-20(34(40)41)24(22)31-8-2-3-9-32-25-21(35(42)43)14-19(27(30)37)16-23(25)45-12-4-5-17-6-10-33(11-7-17)28(38)39/h2-3,13-17,31-32H,4-12H2,1H3,(H2,29,36)(H2,30,37)(H,38,39)/b3-2+
InChIKeyGGSDJFOXHUSMNH-NSCUHMNNSA-N
XLogP3.34
TPSA255.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
CID 176638323
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
CID 146346055
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
CID 178003324
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 170571335
4-[3-(4-methoxycarbonyl-2-methylphenoxy)propyl]piperidine-1-carboxylic acid
CID 141206480
[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 139433921

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid (CID 131986627) is 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1c(OCCCC2CCN(C(=O)O)CC2)cc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?
The InChIKey is GGSDJFOXHUSMNH-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H35N7O10/c1-44-22-15-18(26(29)36)13-20(34(40)41)24(22)31-8-2-3-9-32-25-21(35(42)43)14-19(27(30)37)16-23(25)45-12-4-5-17-6-10-33(11-7-17)28(38)39/h2-3,13-17,31-32H,4-12H2,1H3,(H2,29,36)(H2,30,37)(H,38,39)/b3-2+.
What are the key properties of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid has a molecular weight of 629.63 g/mol, XLogP of 3.34, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 131986627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).