(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C31H38ClN3O5 — CID 69301386

IUPAC(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)NC(CC(C)C)C(=O)N1C[C@@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)O)[C@H](C1)N2
InChIInChI=1S/C31H38ClN3O5/c1-19(2)15-26(33-20(3)36)30(37)35-17-23-16-24(29(31(38)39)27(18-35)34-23)22-12-10-21(11-13-22)7-6-14-40-28-9-5-4-8-25(28)32/h4-5,8-13,19,23,26-27,34H,6-7,14-18H2,1-3H3,(H,33,36)(H,38,39)/t23-,26?,27-/m0/s1
InChIKeyIIFBHYYKSFKMSL-BBDOPMDFSA-N
MW568.11 g/mol
LogP4.31
Rot. Bonds11

About (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69301386) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID69301386
Molecular FormulaC31H38ClN3O5
Molecular Weight568.11 g/mol
Exact Mass567.25
IUPAC Name(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)NC(CC(C)C)C(=O)N1C[C@@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)O)[C@H](C1)N2
InChIInChI=1S/C31H38ClN3O5/c1-19(2)15-26(33-20(3)36)30(37)35-17-23-16-24(29(31(38)39)27(18-35)34-23)22-12-10-21(11-13-22)7-6-14-40-28-9-5-4-8-25(28)32/h4-5,8-13,19,23,26-27,34H,6-7,14-18H2,1-3H3,(H,33,36)(H,38,39)/t23-,26?,27-/m0/s1
InChIKeyIIFBHYYKSFKMSL-BBDOPMDFSA-N
XLogP4.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.11
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69301386) is (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(=O)NC(CC(C)C)C(=O)N1C[C@@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)O)[C@H](C1)N2.
What is the InChIKey of (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is IIFBHYYKSFKMSL-BBDOPMDFSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-19(2)15-26(33-20(3)36)30(37)35-17-23-16-24(29(31(38)39)27(18-35)34-23)22-12-10-21(11-13-22)7-6-14-40-28-9-5-4-8-25(28)32/h4-5,8-13,19,23,26-27,34H,6-7,14-18H2,1-3H3,(H,33,36)(H,38,39)/t23-,26?,27-/m0/s1.
What are the key properties of (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
(1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 568.11 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-acetamido-4-methylpentanoyl)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69301386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).