tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate

C43H60N6O7S — CID 162764146

About tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 162764146) has the molecular formula C43H60N6O7S and a molecular weight of 805.05 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162764146
• Molecular Formula: C43H60N6O7S
• Molecular Weight: 805.05 g/mol
• Exact Mass: 804.42
• IUPAC Name: tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCCCN4)n3)ccc2n1CCOC1CCOCC1
• InChI: InChI=1S/C43H60N6O7S/c1-28(53-7)38-31(11-10-16-44-38)39-33(25-43(5,6)27-50)32-23-29(12-13-36(32)48(39)19-22-55-30-14-20-54-21-15-30)35-26-57-37(46-35)24-34(47-41(52)56-42(2,3)4)40(51)49-18-9-8-17-45-49/h10-13,16,23,26,28,30,34,45,50H,8-9,14-15,17-22,24-25,27H2,1-7H3,(H,47,52)/t28-,34-/m0/s1
• InChIKey: FFPXACZSUQELKI-GVYVVWIYSA-N
• XLogP: 6.85
• TPSA: 149.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.05
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate (CID 162764146) is tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCCCN4)n3)ccc2n1CCOC1CCOCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FFPXACZSUQELKI-GVYVVWIYSA-N. The full InChI is InChI=1S/C43H60N6O7S/c1-28(53-7)38-31(11-10-16-44-38)39-33(25-43(5,6)27-50)32-23-29(12-13-36(32)48(39)19-22-55-30-14-20-54-21-15-30)35-26-57-37(46-35)24-34(47-41(52)56-42(2,3)4)40(51)49-18-9-8-17-45-49/h10-13,16,23,26,28,30,34,45,50H,8-9,14-15,17-22,24-25,27H2,1-7H3,(H,47,52)/t28-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 805.05 g/mol, XLogP of 6.85, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162764146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).