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

C32H41N3O4 — CID 18013246

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

tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013246) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-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-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013246
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C32H41N3O4/c1-8-21(3)35(30(37)22(4)33-31(38)39-32(5,6)7)28(25-16-14-23(9-2)15-17-25)29(36)34-27-19-18-24-12-10-11-13-26(24)20-27/h10-22,28H,8-9H2,1-7H3,(H,33,38)(H,34,36)
• InChIKey: XSGOCIOVWVEOHU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-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-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013246) is tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC)cc1.

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

The InChIKey is XSGOCIOVWVEOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-8-21(3)35(30(37)22(4)33-31(38)39-32(5,6)7)28(25-16-14-23(9-2)15-17-25)29(36)34-27-19-18-24-12-10-11-13-26(24)20-27/h10-22,28H,8-9H2,1-7H3,(H,33,38)(H,34,36).

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

tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).