benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate

C37H46N4O6 — CID 68958372

IUPACbenzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate
SMILESO=C(CN(C(=O)CCC(NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C37H46N4O6/c42-36(40(31-17-9-3-10-18-31)26-37(43)46-27-28-13-5-1-6-14-28)22-21-33(29-15-7-2-8-16-29)38-24-30-23-35(39-25-34(30)41(44)45)47-32-19-11-4-12-20-32/h1,4-6,11-14,19-20,23,25,29,31,33,38H,2-3,7-10,15-18,21-22,24,26-27H2
InChIKeyZXHYAFFDJJCELY-UHFFFAOYSA-N
MW642.80 g/mol
LogP7.51
Rot. Bonds15

About benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate

benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate (PubChem CID 68958372) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate
PubChem CID68958372
Molecular FormulaC37H46N4O6
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC Namebenzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate
SMILESO=C(CN(C(=O)CCC(NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C37H46N4O6/c42-36(40(31-17-9-3-10-18-31)26-37(43)46-27-28-13-5-1-6-14-28)22-21-33(29-15-7-2-8-16-29)38-24-30-23-35(39-25-34(30)41(44)45)47-32-19-11-4-12-20-32/h1,4-6,11-14,19-20,23,25,29,31,33,38H,2-3,7-10,15-18,21-22,24,26-27H2
InChIKeyZXHYAFFDJJCELY-UHFFFAOYSA-N
XLogP7.51
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate?
The IUPAC name of benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate (CID 68958372) is benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate is O=C(CN(C(=O)CCC(NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate?
The InChIKey is ZXHYAFFDJJCELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6/c42-36(40(31-17-9-3-10-18-31)26-37(43)46-27-28-13-5-1-6-14-28)22-21-33(29-15-7-2-8-16-29)38-24-30-23-35(39-25-34(30)41(44)45)47-32-19-11-4-12-20-32/h1,4-6,11-14,19-20,23,25,29,31,33,38H,2-3,7-10,15-18,21-22,24,26-27H2.
What are the key properties of benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate?
benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate has a molecular weight of 642.80 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate is sourced from PubChem (CID 68958372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).