(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide

C18H31N3O4S — CID 71040359

IUPAC(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CC[C@@H](NC(=O)CCCCNS(=O)(=O)C(C)C)C=C1
InChIInChI=1S/C18H31N3O4S/c1-13(2)20-18(23)15-8-10-16(11-9-15)21-17(22)7-5-6-12-19-26(24,25)14(3)4/h8-10,13-14,16,19H,5-7,11-12H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyOTHNUEGGTURKRB-INIZCTEOSA-N
MW385.53 g/mol
LogP1.38
Rot. Bonds10

About (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide

(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 71040359) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
PubChem CID71040359
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CC[C@@H](NC(=O)CCCCNS(=O)(=O)C(C)C)C=C1
InChIInChI=1S/C18H31N3O4S/c1-13(2)20-18(23)15-8-10-16(11-9-15)21-17(22)7-5-6-12-19-26(24,25)14(3)4/h8-10,13-14,16,19H,5-7,11-12H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyOTHNUEGGTURKRB-INIZCTEOSA-N
XLogP1.38
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide (CID 71040359) is (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide is CC(C)NC(=O)C1=CC[C@@H](NC(=O)CCCCNS(=O)(=O)C(C)C)C=C1.
What is the InChIKey of (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is OTHNUEGGTURKRB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-13(2)20-18(23)15-8-10-16(11-9-15)21-17(22)7-5-6-12-19-26(24,25)14(3)4/h8-10,13-14,16,19H,5-7,11-12H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 71040359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).