tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate

C26H35N7O10S — CID 170571335

IUPACtert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
SMILESCN(CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O10S/c1-26(2,3)43-25(35)31(4)12-7-13-42-22-15-17(24(27)34)14-21(33(38)39)23(22)30-11-6-5-10-29-19-9-8-18(44(28,40)41)16-20(19)32(36)37/h5-6,8-9,14-16,29-30H,7,10-13H2,1-4H3,(H2,27,34)(H2,28,40,41)/b6-5+
InChIKeyIGTQVWMEUMAVKU-AATRIKPKSA-N
MW637.67 g/mol
LogP2.97
Rot. Bonds15

About tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate (PubChem CID 170571335) has the molecular formula C26H35N7O10S and a molecular weight of 637.67 g/mol. Its IUPAC name is tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
PubChem CID170571335
Molecular FormulaC26H35N7O10S
Molecular Weight637.67 g/mol
Exact Mass637.22
IUPAC Nametert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
SMILESCN(CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O10S/c1-26(2,3)43-25(35)31(4)12-7-13-42-22-15-17(24(27)34)14-21(33(38)39)23(22)30-11-6-5-10-29-19-9-8-18(44(28,40)41)16-20(19)32(36)37/h5-6,8-9,14-16,29-30H,7,10-13H2,1-4H3,(H2,27,34)(H2,28,40,41)/b6-5+
InChIKeyIGTQVWMEUMAVKU-AATRIKPKSA-N
XLogP2.97
TPSA252.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate 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

tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
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
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
CID 178003324
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
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55431330
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
CID 144847524
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate is CN(CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is IGTQVWMEUMAVKU-AATRIKPKSA-N. The full InChI is InChI=1S/C26H35N7O10S/c1-26(2,3)43-25(35)31(4)12-7-13-42-22-15-17(24(27)34)14-21(33(38)39)23(22)30-11-6-5-10-29-19-9-8-18(44(28,40)41)16-20(19)32(36)37/h5-6,8-9,14-16,29-30H,7,10-13H2,1-4H3,(H2,27,34)(H2,28,40,41)/b6-5+.
What are the key properties of tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 637.67 g/mol, XLogP of 2.97, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 170571335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).