tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H37N3O5S — CID 18056501

About tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056501) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056501
• Molecular Formula: C24H37N3O5S
• Molecular Weight: 479.64 g/mol
• Exact Mass: 479.25
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C24H37N3O5S/c1-6-7-15(2)25-21(29)20(16-8-12-18(28)13-9-16)27(17-10-11-17)22(30)19(14-33)26-23(31)32-24(3,4)5/h8-9,12-13,15,17,19-20,28,33H,6-7,10-11,14H2,1-5H3,(H,25,29)(H,26,31)
• InChIKey: ICEGPLAKYLBUQU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056501) is tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is ICEGPLAKYLBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-6-7-15(2)25-21(29)20(16-8-12-18(28)13-9-16)27(17-10-11-17)22(30)19(14-33)26-23(31)32-24(3,4)5/h8-9,12-13,15,17,19-20,28,33H,6-7,10-11,14H2,1-5H3,(H,25,29)(H,26,31).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 479.64 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).