N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H41BrN4O3S — CID 10145917

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

N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10145917) has the molecular formula C31H41BrN4O3S and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 10145917
• Molecular Formula: C31H41BrN4O3S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)c(Br)c2)C1
• InChI: InChI=1S/C31H41BrN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1
• InChIKey: HICLTRXCDVYSCS-AHWVRZQESA-N
• XLogP: 5.53
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10145917) is N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

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

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

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

The InChIKey is HICLTRXCDVYSCS-AHWVRZQESA-N. The full InChI is InChI=1S/C31H41BrN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1.

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

N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 629.67 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-1-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10145917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).