tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C32H39N3O4 — CID 18012451

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012451) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012451
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2C)c1C
• InChI: InChI=1S/C32H39N3O4/c1-19-11-10-14-26(21(19)3)28(29(36)34-25-16-15-23-12-8-9-13-24(23)18-25)35(27-17-20(27)2)30(37)22(4)33-31(38)39-32(5,6)7/h8-16,18,20,22,27-28H,17H2,1-7H3,(H,33,38)(H,34,36)
• InChIKey: CQXCAFBFWKHAPN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18012451) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2C)c1C.

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

The InChIKey is CQXCAFBFWKHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-19-11-10-14-26(21(19)3)28(29(36)34-25-16-15-23-12-8-9-13-24(23)18-25)35(27-17-20(27)2)30(37)22(4)33-31(38)39-32(5,6)7/h8-16,18,20,22,27-28H,17H2,1-7H3,(H,33,38)(H,34,36).

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

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 6.29, 7 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-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).