3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid

C25H27N7O11 — CID 173254644

IUPAC3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid
SMILESNC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(CCCC(=O)NC1CN(C(=O)O)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N7O11/c26-22(28-23(34)42-14-16-3-7-19(8-4-16)31(38)39)30(11-1-2-21(33)27-18-12-29(13-18)24(35)36)25(37)43-15-17-5-9-20(10-6-17)32(40)41/h3-10,18H,1-2,11-15H2,(H,27,33)(H,35,36)(H2,26,28,34)
InChIKeyBLCDPAGOOTWGFF-UHFFFAOYSA-N
MW601.53 g/mol
LogP2.35
Rot. Bonds11

About 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid

3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid (PubChem CID 173254644) has the molecular formula C25H27N7O11 and a molecular weight of 601.53 g/mol. Its IUPAC name is 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid
PubChem CID173254644
Molecular FormulaC25H27N7O11
Molecular Weight601.53 g/mol
Exact Mass601.18
IUPAC Name3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid
SMILESNC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(CCCC(=O)NC1CN(C(=O)O)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N7O11/c26-22(28-23(34)42-14-16-3-7-19(8-4-16)31(38)39)30(11-1-2-21(33)27-18-12-29(13-18)24(35)36)25(37)43-15-17-5-9-20(10-6-17)32(40)41/h3-10,18H,1-2,11-15H2,(H,27,33)(H,35,36)(H2,26,28,34)
InChIKeyBLCDPAGOOTWGFF-UHFFFAOYSA-N
XLogP2.35
TPSA250.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate
CID 57029955
(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
CID 73457552
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 18699737
(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
CID 172837282
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid (CID 173254644) is 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid is NC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(CCCC(=O)NC1CN(C(=O)O)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid?
The InChIKey is BLCDPAGOOTWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O11/c26-22(28-23(34)42-14-16-3-7-19(8-4-16)31(38)39)30(11-1-2-21(33)27-18-12-29(13-18)24(35)36)25(37)43-15-17-5-9-20(10-6-17)32(40)41/h3-10,18H,1-2,11-15H2,(H,27,33)(H,35,36)(H2,26,28,34).
What are the key properties of 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid?
3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid has a molecular weight of 601.53 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid is sourced from PubChem (CID 173254644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).