(3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C33H37N3O5 — CID 514781

About (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 514781) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 514781
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1C2CCC(C2)N1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C33H37N3O5/c1-20-9-6-7-12-24(20)19-34-32(40)29-23-15-16-25(18-23)36(29)33(41)30(38)27(17-22-10-4-3-5-11-22)35-31(39)26-13-8-14-28(37)21(26)2/h3-14,23,25,27,29-30,37-38H,15-19H2,1-2H3,(H,34,40)(H,35,39)/t23?,25?,27-,29+,30-/m0/s1
• InChIKey: UXOVMBHQJZJMOO-FDNVSFAYSA-N
• XLogP: 3.41
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 514781) is (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1ccccc1CNC(=O)[C@H]1C2CCC(C2)N1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is UXOVMBHQJZJMOO-FDNVSFAYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-20-9-6-7-12-24(20)19-34-32(40)29-23-15-16-25(18-23)36(29)33(41)30(38)27(17-22-10-4-3-5-11-22)35-31(39)26-13-8-14-28(37)21(26)2/h3-14,23,25,27,29-30,37-38H,15-19H2,1-2H3,(H,34,40)(H,35,39)/t23?,25?,27-,29+,30-/m0/s1.

What are the key properties of (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 514781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).