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

C32H41N3O5 — CID 18036511

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

tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18036511) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036511
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1
• InChI: InChI=1S/C32H41N3O5/c1-8-32(6,7)35(29(38)26(20-36)34-30(39)40-31(3,4)5)27(24-15-11-12-21(2)18-24)28(37)33-25-17-16-22-13-9-10-14-23(22)19-25/h9-19,26-27,36H,8,20H2,1-7H3,(H,33,37)(H,34,39)
• InChIKey: GXCIXCNZFFIMOU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18036511) is tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1.

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

The InChIKey is GXCIXCNZFFIMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-8-32(6,7)35(29(38)26(20-36)34-30(39)40-31(3,4)5)27(24-15-11-12-21(2)18-24)28(37)33-25-17-16-22-13-9-10-14-23(22)19-25/h9-19,26-27,36H,8,20H2,1-7H3,(H,33,37)(H,34,39).

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

tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).