N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

C35H42N4O4S — CID 10211122

About N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 10211122) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
• PubChem CID: 10211122
• Molecular Formula: C35H42N4O4S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.29
• IUPAC Name: N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
• SMILES: COc1ccc(CN(C)C(Cc2cscn2)C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C35H42N4O4S/c1-35(2,3)38-33(40)31(19-25-11-17-30(18-12-25)43-22-27-9-7-6-8-10-27)37-34(41)32(20-28-23-44-24-36-28)39(4)21-26-13-15-29(42-5)16-14-26/h6-18,23-24,31-32H,19-22H2,1-5H3,(H,37,41)(H,38,40)
• InChIKey: QINXUPYCXPGONH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?

The IUPAC name of N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 10211122) is N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

What is the SMILES notation for N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?

The canonical SMILES for N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is COc1ccc(CN(C)C(Cc2cscn2)C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?

The InChIKey is QINXUPYCXPGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4S/c1-35(2,3)38-33(40)31(19-25-11-17-30(18-12-25)43-22-27-9-7-6-8-10-27)37-34(41)32(20-28-23-44-24-36-28)39(4)21-26-13-15-29(42-5)16-14-26/h6-18,23-24,31-32H,19-22H2,1-5H3,(H,37,41)(H,38,40).

What are the key properties of N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?

N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 614.81 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-[(4-methoxyphenyl)methyl-methylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 10211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).