tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H39N3O4S — CID 18027946

About tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027946) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027946
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C
• InChI: InChI=1S/C32H39N3O4S/c1-21-10-6-9-13-26(21)28(29(36)33-24-15-14-22-11-7-8-12-23(22)20-24)35(25-16-17-25)30(37)27(18-19-40-5)34-31(38)39-32(2,3)4/h6-15,20,25,27-28H,16-19H2,1-5H3,(H,33,36)(H,34,38)
• InChIKey: NLVKURWMQTXTNX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027946) is tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NLVKURWMQTXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-21-10-6-9-13-26(21)28(29(36)33-24-15-14-22-11-7-8-12-23(22)20-24)35(25-16-17-25)30(37)27(18-19-40-5)34-31(38)39-32(2,3)4/h6-15,20,25,27-28H,16-19H2,1-5H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 561.75 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).