tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

C32H41N3O4S — CID 177309438

About tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (PubChem CID 177309438) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• PubChem CID: 177309438
• Molecular Formula: C32H41N3O4S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.28
• IUPAC Name: tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)OC(C)(C)C)c(N(CC(COc2ccc(C=O)cc2)C(C)C)C2CC2)c1
• InChI: InChI=1S/C32H41N3O4S/c1-21(2)26(19-38-28-13-7-23(18-36)8-14-28)17-35(27-11-12-27)29-15-24(30-22(3)34-20-40-30)9-10-25(29)16-33-31(37)39-32(4,5)6/h7-10,13-15,18,20-21,26-27H,11-12,16-17,19H2,1-6H3,(H,33,37)
• InChIKey: DOPFVYMROFAVPJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (CID 177309438) is tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)OC(C)(C)C)c(N(CC(COc2ccc(C=O)cc2)C(C)C)C2CC2)c1.

What is the InChIKey of tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The InChIKey is DOPFVYMROFAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-21(2)26(19-38-28-13-7-23(18-36)8-14-28)17-35(27-11-12-27)29-15-24(30-22(3)34-20-40-30)9-10-25(29)16-33-31(37)39-32(4,5)6/h7-10,13-15,18,20-21,26-27H,11-12,16-17,19H2,1-6H3,(H,33,37).

What are the key properties of tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 563.76 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[cyclopropyl-[2-[(4-formylphenoxy)methyl]-3-methylbutyl]amino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 177309438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).