tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C31H39N3O5 — CID 18013366

About tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013366) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013366
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C31H39N3O5/c1-8-20(3)34(29(37)21(4)32-30(38)39-31(5,6)7)27(24-14-16-26(35)19(2)17-24)28(36)33-25-15-13-22-11-9-10-12-23(22)18-25/h9-18,20-21,27,35H,8H2,1-7H3,(H,32,38)(H,33,36)
• InChIKey: QTNYHLMHWSJBFM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013366) is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QTNYHLMHWSJBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-8-20(3)34(29(37)21(4)32-30(38)39-31(5,6)7)27(24-14-16-26(35)19(2)17-24)28(36)33-25-15-13-22-11-9-10-12-23(22)18-25/h9-18,20-21,27,35H,8H2,1-7H3,(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).