N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide

C34H50N4O4S — CID 44528689

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide (PubChem CID 44528689) has the molecular formula C34H50N4O4S and a molecular weight of 610.87 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide
• PubChem CID: 44528689
• Molecular Formula: C34H50N4O4S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.36
• IUPAC Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide
• SMILES: CCn1ccc2c(N3CCCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc21
• InChI: InChI=1S/C34H50N4O4S/c1-6-37-19-16-28-30(37)22-27(23-31(28)38-18-10-11-20-43(38,41)42)33(40)36-29(21-26-14-8-7-9-15-26)32(39)24-35-34(4,5)17-12-13-25(2)3/h7-9,14-16,19,22-23,25,29,32,35,39H,6,10-13,17-18,20-21,24H2,1-5H3,(H,36,40)/t29-,32+/m0/s1
• InChIKey: GXMVCQXICMCGKE-BHDXBOSCSA-N
• XLogP: 5.49
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide (CID 44528689) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide is CCn1ccc2c(N3CCCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide?

The InChIKey is GXMVCQXICMCGKE-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H50N4O4S/c1-6-37-19-16-28-30(37)22-27(23-31(28)38-18-10-11-20-43(38,41)42)33(40)36-29(21-26-14-8-7-9-15-26)32(39)24-35-34(4,5)17-12-13-25(2)3/h7-9,14-16,19,22-23,25,29,32,35,39H,6,10-13,17-18,20-21,24H2,1-5H3,(H,36,40)/t29-,32+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide?

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide has a molecular weight of 610.87 g/mol, XLogP of 5.49, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxothiazinan-2-yl)-1-ethylindole-6-carboxamide is sourced from PubChem (CID 44528689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).