N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H39BrN4O3S — CID 90909043

About N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 90909043) has the molecular formula C31H39BrN4O3S and a molecular weight of 627.65 g/mol. Its IUPAC name is N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 90909043
• Molecular Formula: C31H39BrN4O3S
• Molecular Weight: 627.65 g/mol
• Exact Mass: 626.19
• IUPAC Name: N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(O[C@H]3CCN(C)C3)c(Br)c2)C1
• InChI: InChI=1S/C31H39BrN4O3S/c1-20(2)14-26(34-31(38)29-16-22-6-4-5-7-28(22)40-29)30(37)33-23-10-13-36(18-23)17-21-8-9-27(25(32)15-21)39-24-11-12-35(3)19-24/h4-9,15-16,20,23-24,26H,10-14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,26?/m0/s1
• InChIKey: HQDVXXDSGHFPBR-OKHNBNEASA-N
• XLogP: 5.28
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 90909043) is N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(O[C@H]3CCN(C)C3)c(Br)c2)C1.

What is the InChIKey of N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is HQDVXXDSGHFPBR-OKHNBNEASA-N. The full InChI is InChI=1S/C31H39BrN4O3S/c1-20(2)14-26(34-31(38)29-16-22-6-4-5-7-28(22)40-29)30(37)33-23-10-13-36(18-23)17-21-8-9-27(25(32)15-21)39-24-11-12-35(3)19-24/h4-9,15-16,20,23-24,26H,10-14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,26?/m0/s1.

What are the key properties of N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 627.65 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(3S)-1-[[3-bromo-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90909043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).