(2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C51H74N6O7Si — CID 166116409

About (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 166116409) has the molecular formula C51H74N6O7Si and a molecular weight of 911.27 g/mol. Its IUPAC name is (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 166116409
• Molecular Formula: C51H74N6O7Si
• Molecular Weight: 911.27 g/mol
• Exact Mass: 910.54
• IUPAC Name: (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO[Si](C)(C)C(C)(C)C)c2cc(N3CCO[C@@H](C[C@H](NC(=O)OCc4ccccc4)C(=O)O)C3)ccc21
• InChI: InChI=1S/C51H74N6O7Si/c1-11-57-45-20-19-38(56-25-26-62-40(32-56)29-44(48(58)59)53-49(60)63-33-36-15-13-12-14-16-36)27-41(45)43(30-51(6,7)34-64-65(9,10)50(3,4)5)47(57)42-28-39(31-52-46(42)35(2)61-8)55-23-21-54(22-24-55)37-17-18-37/h12-16,19-20,27-28,31,35,37,40,44H,11,17-18,21-26,29-30,32-34H2,1-10H3,(H,53,60)(H,58,59)/t35-,40-,44-/m0/s1
• InChIKey: GRZITAKRUHUBIY-ZILODWKPSA-N
• XLogP: 9.28
• TPSA: 130.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.27
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 166116409) is (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO[Si](C)(C)C(C)(C)C)c2cc(N3CCO[C@@H](C[C@H](NC(=O)OCc4ccccc4)C(=O)O)C3)ccc21.

What is the InChIKey of (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is GRZITAKRUHUBIY-ZILODWKPSA-N. The full InChI is InChI=1S/C51H74N6O7Si/c1-11-57-45-20-19-38(56-25-26-62-40(32-56)29-44(48(58)59)53-49(60)63-33-36-15-13-12-14-16-36)27-41(45)43(30-51(6,7)34-64-65(9,10)50(3,4)5)47(57)42-28-39(31-52-46(42)35(2)61-8)55-23-21-54(22-24-55)37-17-18-37/h12-16,19-20,27-28,31,35,37,40,44H,11,17-18,21-26,29-30,32-34H2,1-10H3,(H,53,60)(H,58,59)/t35-,40-,44-/m0/s1.

What are the key properties of (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 911.27 g/mol, XLogP of 9.28, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166116409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).