2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C38H50N6O7S — CID 175836942

About 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 175836942) has the molecular formula C38H50N6O7S and a molecular weight of 734.92 g/mol. Its IUPAC name is 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 175836942
• Molecular Formula: C38H50N6O7S
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.35
• IUPAC Name: 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CCn1c(-c2cccnc2COC)c(CC(C)(C)CO)c2cc(-c3csc(C(CC(=O)N4NCCCC4C(=O)O)NC(=O)OC(C)(C)C)n3)ccc21
• InChI: InChI=1S/C38H50N6O7S/c1-8-43-30-14-13-23(17-25(30)26(19-38(5,6)22-45)33(43)24-11-9-15-39-28(24)20-50-7)29-21-52-34(41-29)27(42-36(49)51-37(2,3)4)18-32(46)44-31(35(47)48)12-10-16-40-44/h9,11,13-15,17,21,27,31,40,45H,8,10,12,16,18-20,22H2,1-7H3,(H,42,49)(H,47,48)
• InChIKey: HKWHAROJCGNYGO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 175836942) is 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CCn1c(-c2cccnc2COC)c(CC(C)(C)CO)c2cc(-c3csc(C(CC(=O)N4NCCCC4C(=O)O)NC(=O)OC(C)(C)C)n3)ccc21.

What is the InChIKey of 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is HKWHAROJCGNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O7S/c1-8-43-30-14-13-23(17-25(30)26(19-38(5,6)22-45)33(43)24-11-9-15-39-28(24)20-50-7)29-21-52-34(41-29)27(42-36(49)51-37(2,3)4)18-32(46)44-31(35(47)48)12-10-16-40-44/h9,11,13-15,17,21,27,31,40,45H,8,10,12,16,18-20,22H2,1-7H3,(H,42,49)(H,47,48).

What are the key properties of 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 734.92 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 175836942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).