N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide

C34H41N7O4S — CID 89353592

About N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide

N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide (PubChem CID 89353592) has the molecular formula C34H41N7O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide
• PubChem CID: 89353592
• Molecular Formula: C34H41N7O4S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.29
• IUPAC Name: N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N([C@H](C)Cc2ccc(OC)cc2)[C@@H]1CN(C=O)Cc1cccc2sc(N)nc12
• InChI: InChI=1S/C34H41N7O4S/c1-4-17-39(34(44)36-19-26-9-6-5-7-10-26)40-22-31(43)41(24(2)18-25-13-15-28(45-3)16-14-25)30(40)21-38(23-42)20-27-11-8-12-29-32(27)37-33(35)46-29/h5-16,23-24,30H,4,17-22H2,1-3H3,(H2,35,37)(H,36,44)/t24-,30-/m1/s1
• InChIKey: BDIMMIRBFIHWPM-AYWVHJORSA-N
• XLogP: 4.48
• TPSA: 124.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide?

The IUPAC name of N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide (CID 89353592) is N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide.

What is the SMILES notation for N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide?

The canonical SMILES for N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N([C@H](C)Cc2ccc(OC)cc2)[C@@H]1CN(C=O)Cc1cccc2sc(N)nc12.

What is the InChIKey of N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide?

The InChIKey is BDIMMIRBFIHWPM-AYWVHJORSA-N. The full InChI is InChI=1S/C34H41N7O4S/c1-4-17-39(34(44)36-19-26-9-6-5-7-10-26)40-22-31(43)41(24(2)18-25-13-15-28(45-3)16-14-25)30(40)21-38(23-42)20-27-11-8-12-29-32(27)37-33(35)46-29/h5-16,23-24,30H,4,17-22H2,1-3H3,(H2,35,37)(H,36,44)/t24-,30-/m1/s1.

What are the key properties of N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide?

N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide has a molecular weight of 643.81 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide is sourced from PubChem (CID 89353592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).