[3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C52H71N7O9S — CID 170007877

About [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 170007877) has the molecular formula C52H71N7O9S and a molecular weight of 970.25 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 170007877
• Molecular Formula: C52H71N7O9S
• Molecular Weight: 970.25 g/mol
• Exact Mass: 969.50
• IUPAC Name: [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C/C=C/S(=O)(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cc(O)cc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3[C@H](C)OC)n4CC)c2)C(=O)N2CCC[C@@H](C)N2)C(C)C)C1
• InChI: InChI=1S/C52H71N7O9S/c1-11-23-69(65,66)57-22-19-38(30-57)50(63)56(9)47(33(3)4)49(62)54-44(51(64)59-21-14-15-34(5)55-59)26-36-24-39(27-40(61)25-36)37-17-18-45-42(28-37)43(29-52(7,8)31-68-32-60)48(58(45)12-2)41-16-13-20-53-46(41)35(6)67-10/h11,13,16-18,20,23-25,27-28,32-35,38,44,47,55,61H,12,14-15,19,21-22,26,29-31H2,1-10H3,(H,54,62)/b23-11+/t34-,35+,38+,44+,47+/m1/s1
• InChIKey: RBRPUDNMHCDHAF-JQYJFSFFSA-N
• XLogP: 6.76
• TPSA: 192.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.25
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 170007877) is [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is C/C=C/S(=O)(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cc(O)cc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3[C@H](C)OC)n4CC)c2)C(=O)N2CCC[C@@H](C)N2)C(C)C)C1.

What is the InChIKey of [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is RBRPUDNMHCDHAF-JQYJFSFFSA-N. The full InChI is InChI=1S/C52H71N7O9S/c1-11-23-69(65,66)57-22-19-38(30-57)50(63)56(9)47(33(3)4)49(62)54-44(51(64)59-21-14-15-34(5)55-59)26-36-24-39(27-40(61)25-36)37-17-18-45-42(28-37)43(29-52(7,8)31-68-32-60)48(58(45)12-2)41-16-13-20-53-46(41)35(6)67-10/h11,13,16-18,20,23-25,27-28,32-35,38,44,47,55,61H,12,14-15,19,21-22,26,29-31H2,1-10H3,(H,54,62)/b23-11+/t34-,35+,38+,44+,47+/m1/s1.

What are the key properties of [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 970.25 g/mol, XLogP of 6.76, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-5-[3-hydroxy-5-[(2S)-3-[(3R)-3-methyldiazinan-1-yl]-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-[(E)-prop-1-enyl]sulfonylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 170007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).