(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H36N4O6 — CID 145422493

About (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 145422493) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 145422493
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)C(O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H36N4O6/c29-25(35)24(34)15-30-27(37)23-14-21(33)16-32(23)28(38)22(12-17-6-2-1-3-7-17)31-26(36)20-11-10-18-8-4-5-9-19(18)13-20/h4-5,8-11,13,17,21-24,33-34H,1-3,6-7,12,14-16H2,(H2,29,35)(H,30,37)(H,31,36)/t21-,22-,23+,24?/m1/s1
• InChIKey: XPPUMRNEDRWOGO-KEUGWDJXSA-N
• XLogP: 0.83
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 145422493) is (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)C(O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XPPUMRNEDRWOGO-KEUGWDJXSA-N. The full InChI is InChI=1S/C28H36N4O6/c29-25(35)24(34)15-30-27(37)23-14-21(33)16-32(23)28(38)22(12-17-6-2-1-3-7-17)31-26(36)20-11-10-18-8-4-5-9-19(18)13-20/h4-5,8-11,13,17,21-24,33-34H,1-3,6-7,12,14-16H2,(H2,29,35)(H,30,37)(H,31,36)/t21-,22-,23+,24?/m1/s1.

What are the key properties of (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 145422493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).