tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate

C32H43N5O5S — CID 176884964

About tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 176884964) has the molecular formula C32H43N5O5S and a molecular weight of 609.79 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate
• PubChem CID: 176884964
• Molecular Formula: C32H43N5O5S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.30
• IUPAC Name: tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2c3c(c(C)c2-c2cncc(C(=O)NCC(C)(C)NC(=O)OC(C)(C)C)n2)CCC(C)(C)C3)cc1
• InChI: InChI=1S/C32H43N5O5S/c1-20-10-12-22(13-11-20)43(40,41)37-26-16-31(6,7)15-14-23(26)21(2)27(37)24-17-33-18-25(35-24)28(38)34-19-32(8,9)36-29(39)42-30(3,4)5/h10-13,17-18H,14-16,19H2,1-9H3,(H,34,38)(H,36,39)
• InChIKey: KVTITTKMQSDAHH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate (CID 176884964) is tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2c3c(c(C)c2-c2cncc(C(=O)NCC(C)(C)NC(=O)OC(C)(C)C)n2)CCC(C)(C)C3)cc1.

What is the InChIKey of tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate?

The InChIKey is KVTITTKMQSDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5S/c1-20-10-12-22(13-11-20)43(40,41)37-26-16-31(6,7)15-14-23(26)21(2)27(37)24-17-33-18-25(35-24)28(38)34-19-32(8,9)36-29(39)42-30(3,4)5/h10-13,17-18H,14-16,19H2,1-9H3,(H,34,38)(H,36,39).

What are the key properties of tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 609.79 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[[6-[3,6,6-trimethyl-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indol-2-yl]pyrazine-2-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 176884964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).