[3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate

C46H67N7O7S — CID 162762497

About [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 162762497) has the molecular formula C46H67N7O7S and a molecular weight of 862.15 g/mol. Its IUPAC name is [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 162762497
• Molecular Formula: C46H67N7O7S
• Molecular Weight: 862.15 g/mol
• Exact Mass: 861.48
• IUPAC Name: [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCO[C@H](c1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cc([C@@H](CC)CCN)cnc2[C@H](C)OC)n3CC)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCN1
• InChI: InChI=1S/C46H67N7O7S/c1-11-30(18-19-47)32-23-34(38(48-25-32)29(4)57-10)40-35(24-46(8,9)27-58-28-54)33-22-31(16-17-37(33)52(40)12-2)36-26-61-42(50-36)41(59-13-3)39(51-44(56)60-45(5,6)7)43(55)53-21-15-14-20-49-53/h16-17,22-23,25-26,28-30,39,41,49H,11-15,18-21,24,27,47H2,1-10H3,(H,51,56)/t29-,30-,39-,41-/m0/s1
• InChIKey: TUYLWVRDPXUPAT-CLLKMNIJSA-N
• XLogP: 8.24
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.15
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate (CID 162762497) is [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate is CCO[C@H](c1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cc([C@@H](CC)CCN)cnc2[C@H](C)OC)n3CC)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCN1.

What is the InChIKey of [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is TUYLWVRDPXUPAT-CLLKMNIJSA-N. The full InChI is InChI=1S/C46H67N7O7S/c1-11-30(18-19-47)32-23-34(38(48-25-32)29(4)57-10)40-35(24-46(8,9)27-58-28-54)33-22-31(16-17-37(33)52(40)12-2)36-26-61-42(50-36)41(59-13-3)39(51-44(56)60-45(5,6)7)43(55)53-21-15-14-20-49-53/h16-17,22-23,25-26,28-30,39,41,49H,11-15,18-21,24,27,47H2,1-10H3,(H,51,56)/t29-,30-,39-,41-/m0/s1.

What are the key properties of [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

[3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 862.15 g/mol, XLogP of 8.24, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 162762497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).