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'}

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

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Launch Full Analysis

Related Compounds

(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide
CID 71480900
methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 67023589
methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 67023473
benzyl 2-[cyclohexyl-(2-hydroxyacetyl)amino]acetate
CID 69287668
methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
CID 70434636
(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide
CID 67023726
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
CID 46504468
N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide
CID 58525879
5-nitro-2,4-diphenoxypyridine
CID 139217922
benzyl N-cyclohexyl-N-(nitromethyl)carbamate
CID 100967512
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
CID 67023458

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).