(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide

C30H41N3O4 — CID 71480900

IUPAC(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide
SMILESCN(C(=O)CC[C@H](NCc1cc(Oc2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H41N3O4/c1-32(25-13-7-3-8-14-25)30(34)20-18-28(23-11-5-2-6-12-23)31-22-24-21-27(17-19-29(24)33(35)36)37-26-15-9-4-10-16-26/h4,9-10,15-17,19,21,23,25,28,31H,2-3,5-8,11-14,18,20,22H2,1H3/t28-/m0/s1
InChIKeyVIXDRBDNCMYWFA-NDEPHWFRSA-N
MW507.68 g/mol
LogP7.00
Rot. Bonds11

About (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide

(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide (PubChem CID 71480900) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide.

Molecular Properties

Compound Name(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide
PubChem CID71480900
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide
SMILESCN(C(=O)CC[C@H](NCc1cc(Oc2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H41N3O4/c1-32(25-13-7-3-8-14-25)30(34)20-18-28(23-11-5-2-6-12-23)31-22-24-21-27(17-19-29(24)33(35)36)37-26-15-9-4-10-16-26/h4,9-10,15-17,19,21,23,25,28,31H,2-3,5-8,11-14,18,20,22H2,1H3/t28-/m0/s1
InChIKeyVIXDRBDNCMYWFA-NDEPHWFRSA-N
XLogP7.00
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide?
The IUPAC name of (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide (CID 71480900) is (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide.
What is the SMILES notation for (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide?
The canonical SMILES for (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide is CN(C(=O)CC[C@H](NCc1cc(Oc2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1.
What is the InChIKey of (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide?
The InChIKey is VIXDRBDNCMYWFA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-32(25-13-7-3-8-14-25)30(34)20-18-28(23-11-5-2-6-12-23)31-22-24-21-27(17-19-29(24)33(35)36)37-26-15-9-4-10-16-26/h4,9-10,15-17,19,21,23,25,28,31H,2-3,5-8,11-14,18,20,22H2,1H3/t28-/m0/s1.
What are the key properties of (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide?
(4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide has a molecular weight of 507.68 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,4-dicyclohexyl-N-methyl-4-[(2-nitro-5-phenoxyphenyl)methylamino]butanamide is sourced from PubChem (CID 71480900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).