N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide

C32H36N6O4S2 — CID 25117316

About N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide

N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide (PubChem CID 25117316) has the molecular formula C32H36N6O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide
• PubChem CID: 25117316
• Molecular Formula: C32H36N6O4S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.22
• IUPAC Name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide
• SMILES: CC(C)(CCn1ccc2cc(C(=O)NCc3csc(N)n3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H36N6O4S2/c1-32(2,35-20-29(39)23-7-6-8-25(18-23)37-44(41,42)27-9-4-3-5-10-27)14-16-38-15-13-22-17-24(11-12-28(22)38)30(40)34-19-26-21-43-31(33)36-26/h3-13,15,17-18,21,29,35,37,39H,14,16,19-20H2,1-2H3,(H2,33,36)(H,34,40)/t29-/m0/s1
• InChIKey: QVUNAAFUHBJLOV-LJAQVGFWSA-N
• XLogP: 4.90
• TPSA: 151.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide?

The IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide (CID 25117316) is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide.

What is the SMILES notation for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide?

The canonical SMILES for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide is CC(C)(CCn1ccc2cc(C(=O)NCc3csc(N)n3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide?

The InChIKey is QVUNAAFUHBJLOV-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N6O4S2/c1-32(2,35-20-29(39)23-7-6-8-25(18-23)37-44(41,42)27-9-4-3-5-10-27)14-16-38-15-13-22-17-24(11-12-28(22)38)30(40)34-19-26-21-43-31(33)36-26/h3-13,15,17-18,21,29,35,37,39H,14,16,19-20H2,1-2H3,(H2,33,36)(H,34,40)/t29-/m0/s1.

What are the key properties of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide?

N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 4.90, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide is sourced from PubChem (CID 25117316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).