(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide

C21H40N2O2 — CID 70088087

IUPAC(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide
SMILESCCCCNC(=O)/C=C/[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C
InChIInChI=1S/C21H40N2O2/c1-4-5-13-23-21(25)12-11-18(16(2)3)15-20(24)19(22)14-17-9-7-6-8-10-17/h11-12,16-20,24H,4-10,13-15,22H2,1-3H3,(H,23,25)/b12-11+/t18-,19-,20-/m0/s1
InChIKeyIBOFIYQVRKEMCM-XKYQUPDSSA-N
MW352.56 g/mol
LogP3.78
Rot. Bonds11

About (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide

(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide (PubChem CID 70088087) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide.

Molecular Properties

Compound Name(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide
PubChem CID70088087
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide
SMILESCCCCNC(=O)/C=C/[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C
InChIInChI=1S/C21H40N2O2/c1-4-5-13-23-21(25)12-11-18(16(2)3)15-20(24)19(22)14-17-9-7-6-8-10-17/h11-12,16-20,24H,4-10,13-15,22H2,1-3H3,(H,23,25)/b12-11+/t18-,19-,20-/m0/s1
InChIKeyIBOFIYQVRKEMCM-XKYQUPDSSA-N
XLogP3.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide?
The IUPAC name of (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide (CID 70088087) is (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide.
What is the SMILES notation for (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide?
The canonical SMILES for (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide is CCCCNC(=O)/C=C/[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C.
What is the InChIKey of (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide?
The InChIKey is IBOFIYQVRKEMCM-XKYQUPDSSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-4-5-13-23-21(25)12-11-18(16(2)3)15-20(24)19(22)14-17-9-7-6-8-10-17/h11-12,16-20,24H,4-10,13-15,22H2,1-3H3,(H,23,25)/b12-11+/t18-,19-,20-/m0/s1.
What are the key properties of (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide?
(E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide has a molecular weight of 352.56 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,6S,7S)-7-amino-N-butyl-8-cyclohexyl-6-hydroxy-4-propan-2-yloct-2-enamide is sourced from PubChem (CID 70088087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).