2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C30H40N4O4S — CID 58719377

About 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 58719377) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 58719377
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CCN(CC1=C(c2cccs2)C(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
• InChI: InChI=1S/C30H40N4O4S/c1-4-34(18-22-25(24-14-11-17-39-24)26(35)33-30(22)15-9-6-10-16-30)27(36)23(32-28(37)29(2,3)31)20-38-19-21-12-7-5-8-13-21/h5,7-8,11-14,17,23H,4,6,9-10,15-16,18-20,31H2,1-3H3,(H,32,37)(H,33,35)/t23-/m1/s1
• InChIKey: OJPXLWGODKTBOG-HSZRJFAPSA-N
• XLogP: 3.62
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 58719377) is 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CCN(CC1=C(c2cccs2)C(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.

What is the InChIKey of 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is OJPXLWGODKTBOG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-4-34(18-22-25(24-14-11-17-39-24)26(35)33-30(22)15-9-6-10-16-30)27(36)23(32-28(37)29(2,3)31)20-38-19-21-12-7-5-8-13-21/h5,7-8,11-14,17,23H,4,6,9-10,15-16,18-20,31H2,1-3H3,(H,32,37)(H,33,35)/t23-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 552.74 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[ethyl-[(2-oxo-3-thiophen-2-yl-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58719377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).