tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O6S — CID 18028376

About tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028376) has the molecular formula C26H43N3O6S and a molecular weight of 525.71 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028376
• Molecular Formula: C26H43N3O6S
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.29
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O6S/c1-8-10-18(3)27-23(32)21(19-12-9-11-17(2)22(19)31)29(14-15-30)24(33)20(13-16-36-7)28-25(34)35-26(4,5)6/h9,11-12,18,20-21,30-31H,8,10,13-16H2,1-7H3,(H,27,32)(H,28,34)
• InChIKey: RSEVRXTYLUGHAE-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028376) is tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RSEVRXTYLUGHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O6S/c1-8-10-18(3)27-23(32)21(19-12-9-11-17(2)22(19)31)29(14-15-30)24(33)20(13-16-36-7)28-25(34)35-26(4,5)6/h9,11-12,18,20-21,30-31H,8,10,13-16H2,1-7H3,(H,27,32)(H,28,34).

What are the key properties of tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 525.71 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).