(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

C32H50N4O7 — CID 173233258

About (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173233258) has the molecular formula C32H50N4O7 and a molecular weight of 602.77 g/mol. Its IUPAC name is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
• PubChem CID: 173233258
• Molecular Formula: C32H50N4O7
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.37
• IUPAC Name: (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
• SMILES: CC(C)CC(C(=O)NN(CCOC1CCCCO1)C(=O)[C@@H](C)N)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
• InChI: InChI=1S/C32H50N4O7/c1-23(2)22-27(30(37)34-36(32(39)24(3)33)18-21-42-28-16-7-9-19-40-28)26(15-11-14-25-12-5-4-6-13-25)31(38)35-43-29-17-8-10-20-41-29/h4-6,11-14,23-24,26-29H,7-10,15-22,33H2,1-3H3,(H,34,37)(H,35,38)/t24-,26+,27?,28?,29?/m1/s1
• InChIKey: FYIAOPCSRNWFBW-FGCQVOSNSA-N
• XLogP: 3.69
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (CID 173233258) is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

What is the SMILES notation for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The canonical SMILES for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(CCOC1CCCCO1)C(=O)[C@@H](C)N)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1.

What is the InChIKey of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The InChIKey is FYIAOPCSRNWFBW-FGCQVOSNSA-N. The full InChI is InChI=1S/C32H50N4O7/c1-23(2)22-27(30(37)34-36(32(39)24(3)33)18-21-42-28-16-7-9-19-40-28)26(15-11-14-25-12-5-4-6-13-25)31(38)35-43-29-17-8-10-20-41-29/h4-6,11-14,23-24,26-29H,7-10,15-22,33H2,1-3H3,(H,34,37)(H,35,38)/t24-,26+,27?,28?,29?/m1/s1.

What are the key properties of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 602.77 g/mol, XLogP of 3.69, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173233258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).