(3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen

C50H70N8O7S — CID 162762821

About (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen

(3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen (PubChem CID 162762821) has the molecular formula C50H70N8O7S and a molecular weight of 927.23 g/mol. Its IUPAC name is (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen
• PubChem CID: 162762821
• Molecular Formula: C50H70N8O7S
• Molecular Weight: 927.23 g/mol
• Exact Mass: 926.51
• IUPAC Name: (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen
• SMILES: CC#CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2nc(-c3ccc4c(c3)c(CC(C)(C)COO)c(-c3cccnc3[C@H](C)OC)n4C)cs2)C(=O)N2CCC[C@@H](C)N2)C2CCCC2)C1.[H][H].[H][H]
• InChI: InChI=1S/C50H66N8O7S.2H2/c1-9-14-43(59)57-24-21-35(28-57)48(61)56(7)45(33-16-10-11-17-33)47(60)53-39(49(62)58-23-13-15-31(2)54-58)26-42-52-40(29-66-42)34-19-20-41-37(25-34)38(27-50(4,5)30-65-63)46(55(41)6)36-18-12-22-51-44(36)32(3)64-8;;/h12,18-20,22,25,29,31-33,35,39,45,54,63H,10-11,13,15-17,21,23-24,26-28,30H2,1-8H3,(H,53,60);2*1H/t31-,32+,35+,39+,45+;;/m1../s1
• InChIKey: HIKZTBGPOXDDPO-PBYZHGEXSA-N
• XLogP: 7.05
• TPSA: 171.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.23
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen?

The IUPAC name of (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen (CID 162762821) is (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen?

The canonical SMILES for (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen is CC#CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2nc(-c3ccc4c(c3)c(CC(C)(C)COO)c(-c3cccnc3[C@H](C)OC)n4C)cs2)C(=O)N2CCC[C@@H](C)N2)C2CCCC2)C1.[H][H].[H][H].

What is the InChIKey of (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen?

The InChIKey is HIKZTBGPOXDDPO-PBYZHGEXSA-N. The full InChI is InChI=1S/C50H66N8O7S.2H2/c1-9-14-43(59)57-24-21-35(28-57)48(61)56(7)45(33-16-10-11-17-33)47(60)53-39(49(62)58-23-13-15-31(2)54-58)26-42-52-40(29-66-42)34-19-20-41-37(25-34)38(27-50(4,5)30-65-63)46(55(41)6)36-18-12-22-51-44(36)32(3)64-8;;/h12,18-20,22,25,29,31-33,35,39,45,54,63H,10-11,13,15-17,21,23-24,26-28,30H2,1-8H3,(H,53,60);2*1H/t31-,32+,35+,39+,45+;;/m1../s1.

What are the key properties of (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen?

(3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen has a molecular weight of 927.23 g/mol, XLogP of 7.05, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(2S)-3-[4-[3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-methylindol-5-yl]-1,3-thiazol-2-yl]-1-[(3R)-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 162762821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).