(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide

C32H44N4O4S — CID 10144894

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide (PubChem CID 10144894) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide
• PubChem CID: 10144894
• Molecular Formula: C32H44N4O4S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.31
• IUPAC Name: (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide
• SMILES: CCN(CC1=C(c2ccccc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N
• InChI: InChI=1S/C32H44N4O4S/c1-4-36(29(37)27(34-30(38)31(2,3)33)20-14-17-24-15-8-5-9-16-24)23-26-28(25-18-10-6-11-19-25)41(39,40)35-32(26)21-12-7-13-22-32/h5-6,8-11,15-16,18-19,27,35H,4,7,12-14,17,20-23,33H2,1-3H3,(H,34,38)/t27-/m1/s1
• InChIKey: DCJKQIBLCKFLJF-HHHXNRCGSA-N
• XLogP: 4.13
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide?

The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide (CID 10144894) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide.

What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide?

The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide is CCN(CC1=C(c2ccccc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N.

What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide?

The InChIKey is DCJKQIBLCKFLJF-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-4-36(29(37)27(34-30(38)31(2,3)33)20-14-17-24-15-8-5-9-16-24)23-26-28(25-18-10-6-11-19-25)41(39,40)35-32(26)21-12-7-13-22-32/h5-6,8-11,15-16,18-19,27,35H,4,7,12-14,17,20-23,33H2,1-3H3,(H,34,38)/t27-/m1/s1.

What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide?

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide has a molecular weight of 580.80 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide is sourced from PubChem (CID 10144894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).