(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid

C26H28F3N7O12 — CID 18699886

IUPAC(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(CC(O)CN=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O10.C2HF3O2/c32-20(9-21(33)27-17-10-25-11-17)12-26-22(28-23(34)40-13-15-1-5-18(6-2-15)30(36)37)29-24(35)41-14-16-3-7-19(8-4-16)31(38)39;3-2(4,5)1(6)7/h1-8,17,20,25,32H,9-14H2,(H,27,33)(H2,26,28,29,34,35);(H,6,7)
InChIKeyHHGXLOFAURDRTH-UHFFFAOYSA-N
MW687.54 g/mol
LogP1.48
Rot. Bonds11

About (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 18699886) has the molecular formula C26H28F3N7O12 and a molecular weight of 687.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID18699886
Molecular FormulaC26H28F3N7O12
Molecular Weight687.54 g/mol
Exact Mass687.17
IUPAC Name(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(CC(O)CN=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O10.C2HF3O2/c32-20(9-21(33)27-17-10-25-11-17)12-26-22(28-23(34)40-13-15-1-5-18(6-2-15)30(36)37)29-24(35)41-14-16-3-7-19(8-4-16)31(38)39;3-2(4,5)1(6)7/h1-8,17,20,25,32H,9-14H2,(H,27,33)(H2,26,28,29,34,35);(H,6,7)
InChIKeyHHGXLOFAURDRTH-UHFFFAOYSA-N
XLogP1.48
TPSA273.96 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.54
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

(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-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 18699737
(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 70277002
(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
CID 73457552
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150577920
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bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 173254746
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid (CID 18699886) is (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid is O=C(CC(O)CN=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HHGXLOFAURDRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O10.C2HF3O2/c32-20(9-21(33)27-17-10-25-11-17)12-26-22(28-23(34)40-13-15-1-5-18(6-2-15)30(36)37)29-24(35)41-14-16-3-7-19(8-4-16)31(38)39;3-2(4,5)1(6)7/h1-8,17,20,25,32H,9-14H2,(H,27,33)(H2,26,28,29,34,35);(H,6,7).
What are the key properties of (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?
(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 687.54 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18699886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).