tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H37N3O4 — CID 18043711

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043711) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18043711
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37N3O4/c1-8-22-13-11-12-16-26(22)28(29(36)33-25-18-17-23-14-9-10-15-24(23)20-25)35(7)30(37)27(19-21(2)3)34-31(38)39-32(4,5)6/h1,9-18,20-21,27-28H,19H2,2-7H3,(H,33,36)(H,34,38)
• InChIKey: PISVPJCQHMBAEJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043711) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PISVPJCQHMBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-8-22-13-11-12-16-26(22)28(29(36)33-25-18-17-23-14-9-10-15-24(23)20-25)35(7)30(37)27(19-21(2)3)34-31(38)39-32(4,5)6/h1,9-18,20-21,27-28H,19H2,2-7H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).