(1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C32H38N2O7 — CID 91004947

About (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 91004947) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• PubChem CID: 91004947
• Molecular Formula: C32H38N2O7
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.27
• IUPAC Name: (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• SMILES: COc1cccc(CN(C(=O)C2=C(c3ccc(CCCO)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C
• InChI: InChI=1S/C32H38N2O7/c1-19-22(6-3-7-28(19)41-2)18-33(24-12-13-24)30(36)29-26(21-10-8-20(9-11-21)5-4-14-35)17-25-15-23(31(37)38)16-27(29)34(25)32(39)40/h3,6-11,23-25,27,35H,4-5,12-18H2,1-2H3,(H,37,38)(H,39,40)/t23-,25-,27+/m1/s1
• InChIKey: APVVVHLTNGKLDV-HYZYYIOASA-N
• XLogP: 4.49
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The IUPAC name of (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 91004947) is (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

What is the SMILES notation for (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The canonical SMILES for (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCO)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C.

What is the InChIKey of (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The InChIKey is APVVVHLTNGKLDV-HYZYYIOASA-N. The full InChI is InChI=1S/C32H38N2O7/c1-19-22(6-3-7-28(19)41-2)18-33(24-12-13-24)30(36)29-26(21-10-8-20(9-11-21)5-4-14-35)17-25-15-23(31(37)38)16-27(29)34(25)32(39)40/h3,6-11,23-25,27,35H,4-5,12-18H2,1-2H3,(H,37,38)(H,39,40)/t23-,25-,27+/m1/s1.

What are the key properties of (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

(1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 562.66 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 91004947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).