tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate

C34H40N4O3S — CID 87899893

About tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate (PubChem CID 87899893) has the molecular formula C34H40N4O3S and a molecular weight of 584.79 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate
• PubChem CID: 87899893
• Molecular Formula: C34H40N4O3S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.28
• IUPAC Name: tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate
• SMILES: CC(C)c1cnc(NC(=O)C(CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)s1
• InChI: InChI=1S/C34H40N4O3S/c1-24(2)29-23-35-31(42-29)38-30(39)28(37-32(40)41-33(3,4)5)21-22-36-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23-24,28,36H,21-22H2,1-5H3,(H,37,40)(H,35,38,39)
• InChIKey: MLCZXKMXUCQKNG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate (CID 87899893) is tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate is CC(C)c1cnc(NC(=O)C(CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)s1.

What is the InChIKey of tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate?

The InChIKey is MLCZXKMXUCQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3S/c1-24(2)29-23-35-31(42-29)38-30(39)28(37-32(40)41-33(3,4)5)21-22-36-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23-24,28,36H,21-22H2,1-5H3,(H,37,40)(H,35,38,39).

What are the key properties of tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate?

tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate has a molecular weight of 584.79 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate is sourced from PubChem (CID 87899893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).