tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H37N3O4S — CID 18028013

About tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028013) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028013
• Molecular Formula: C26H37N3O4S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.25
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C26H37N3O4S/c1-8-18-9-11-19(12-10-18)22(23(30)27-17(2)3)29(20-13-14-20)24(31)21(15-16-34-7)28-25(32)33-26(4,5)6/h1,9-12,17,20-22H,13-16H2,2-7H3,(H,27,30)(H,28,32)
• InChIKey: ZHYSPNITJUTSJO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028013) is tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2)cc1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZHYSPNITJUTSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-8-18-9-11-19(12-10-18)22(23(30)27-17(2)3)29(20-13-14-20)24(31)21(15-16-34-7)28-25(32)33-26(4,5)6/h1,9-12,17,20-22H,13-16H2,2-7H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.67 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).