(3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C51H66F3N7O8 — CID 167212963

About (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 167212963) has the molecular formula C51H66F3N7O8 and a molecular weight of 962.12 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 167212963
• Molecular Formula: C51H66F3N7O8
• Molecular Weight: 962.12 g/mol
• Exact Mass: 961.49
• IUPAC Name: (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)c3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C51H66F3N7O8/c1-31(67-8)44-39(26-37(28-55-44)59-21-19-58(20-22-59)36-15-16-36)45-40(27-50(6,7)30-68-32(2)62)38-25-35(14-17-43(38)60(45)29-51(52,53)54)34-12-9-11-33(23-34)24-42(56-48(66)69-49(3,4)5)46(63)61-18-10-13-41(57-61)47(64)65/h9,11-12,14,17,23,25-26,28,31,36,41-42,57H,10,13,15-16,18-22,24,27,29-30H2,1-8H3,(H,56,66)(H,64,65)/t31-,41-,42-/m0/s1
• InChIKey: PNRBQARGLQOBJB-IKYRTNQJSA-N
• XLogP: 8.07
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.12
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 167212963) is (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)c3)ccc2n1CC(F)(F)F.

What is the InChIKey of (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is PNRBQARGLQOBJB-IKYRTNQJSA-N. The full InChI is InChI=1S/C51H66F3N7O8/c1-31(67-8)44-39(26-37(28-55-44)59-21-19-58(20-22-59)36-15-16-36)45-40(27-50(6,7)30-68-32(2)62)38-25-35(14-17-43(38)60(45)29-51(52,53)54)34-12-9-11-33(23-34)24-42(56-48(66)69-49(3,4)5)46(63)61-18-10-13-41(57-61)47(64)65/h9,11-12,14,17,23,25-26,28,31,36,41-42,57H,10,13,15-16,18-22,24,27,29-30H2,1-8H3,(H,56,66)(H,64,65)/t31-,41-,42-/m0/s1.

What are the key properties of (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 962.12 g/mol, XLogP of 8.07, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 167212963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).