(2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C33H46N2O5S — CID 69163621

About (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 69163621) has the molecular formula C33H46N2O5S and a molecular weight of 582.81 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 69163621
• Molecular Formula: C33H46N2O5S
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.31
• IUPAC Name: (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)c1ccc(N(Cc2ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)C(=O)CCC2CCCC2)cc1
• InChI: InChI=1S/C33H46N2O5S/c1-23(2)27-15-17-28(18-16-27)35(30(36)19-14-24-8-6-7-9-24)20-25-10-12-26(13-11-25)21-41-22-29(31(37)38)34-32(39)40-33(3,4)5/h10-13,15-18,23-24,29H,6-9,14,19-22H2,1-5H3,(H,34,39)(H,37,38)/t29-/m0/s1
• InChIKey: BSSACHYLBRRTNF-LJAQVGFWSA-N
• XLogP: 7.52
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 69163621) is (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)c1ccc(N(Cc2ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)C(=O)CCC2CCCC2)cc1.

What is the InChIKey of (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BSSACHYLBRRTNF-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H46N2O5S/c1-23(2)27-15-17-28(18-16-27)35(30(36)19-14-24-8-6-7-9-24)20-25-10-12-26(13-11-25)21-41-22-29(31(37)38)34-32(39)40-33(3,4)5/h10-13,15-18,23-24,29H,6-9,14,19-22H2,1-5H3,(H,34,39)(H,37,38)/t29-/m0/s1.

What are the key properties of (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 582.81 g/mol, XLogP of 7.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 69163621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).