[3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate

C43H59N7O6S — CID 174285279

About [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 174285279) has the molecular formula C43H59N7O6S and a molecular weight of 802.05 g/mol. Its IUPAC name is [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 174285279
• Molecular Formula: C43H59N7O6S
• Molecular Weight: 802.05 g/mol
• Exact Mass: 801.42
• IUPAC Name: [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(C3CSC(C[C@H](NC(=O)[C@H](C4CCCC4)N(C)C(C)=O)C(=O)N4CCCCN4)=N3)ccc2n1C
• InChI: InChI=1S/C43H59N7O6S/c1-27(55-7)38-31(15-12-18-44-38)40-33(23-43(3,4)25-56-26-51)32-21-30(16-17-36(32)49(40)6)35-24-57-37(46-35)22-34(42(54)50-20-11-10-19-45-50)47-41(53)39(48(5)28(2)52)29-13-8-9-14-29/h12,15-18,21,26-27,29,34-35,39,45H,8-11,13-14,19-20,22-25H2,1-7H3,(H,47,53)/t27-,34-,35?,39-/m0/s1
• InChIKey: HYZQNZYXLOMSHZ-WVOSLKTDSA-N
• XLogP: 5.91
• TPSA: 147.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.05
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate (CID 174285279) is [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(C3CSC(C[C@H](NC(=O)[C@H](C4CCCC4)N(C)C(C)=O)C(=O)N4CCCCN4)=N3)ccc2n1C.

What is the InChIKey of [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is HYZQNZYXLOMSHZ-WVOSLKTDSA-N. The full InChI is InChI=1S/C43H59N7O6S/c1-27(55-7)38-31(15-12-18-44-38)40-33(23-43(3,4)25-56-26-51)32-21-30(16-17-36(32)49(40)6)35-24-57-37(46-35)22-34(42(54)50-20-11-10-19-45-50)47-41(53)39(48(5)28(2)52)29-13-8-9-14-29/h12,15-18,21,26-27,29,34-35,39,45H,8-11,13-14,19-20,22-25H2,1-7H3,(H,47,53)/t27-,34-,35?,39-/m0/s1.

What are the key properties of [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 802.05 g/mol, XLogP of 5.91, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-4,5-dihydro-1,3-thiazol-4-yl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 174285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).