tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C29H39N3O5S2 — CID 20827620

About tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 20827620) has the molecular formula C29H39N3O5S2 and a molecular weight of 573.78 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 20827620
• Molecular Formula: C29H39N3O5S2
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.23
• IUPAC Name: tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
• SMILES: CN(C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C)C(Cc1cccs1)CN(C)S(C)(=O)=O
• InChI: InChI=1S/C29H39N3O5S2/c1-29(2,3)37-28(34)32(6)26(18-21-14-15-22-11-8-9-12-23(22)17-21)27(33)31(5)24(19-25-13-10-16-38-25)20-30(4)39(7,35)36/h8-17,24,26H,18-20H2,1-7H3
• InChIKey: UMOZQFHELBRCCQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 20827620) is tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CN(C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C)C(Cc1cccs1)CN(C)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is UMOZQFHELBRCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S2/c1-29(2,3)37-28(34)32(6)26(18-21-14-15-22-11-8-9-12-23(22)17-21)27(33)31(5)24(19-25-13-10-16-38-25)20-30(4)39(7,35)36/h8-17,24,26H,18-20H2,1-7H3.

What are the key properties of tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 573.78 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20827620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).