cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide

C68H93N9O8S — CID 178173236

About cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 178173236) has the molecular formula C68H93N9O8S and a molecular weight of 1196.61 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 178173236
• Molecular Formula: C68H93N9O8S
• Molecular Weight: 1196.61 g/mol
• Exact Mass: 1195.69
• IUPAC Name: cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: C#COCC(C)(C)Cc1c(-c2cc(C#C[C@@H](C)N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)n(CCOC2CCOCC2)c2ccc(-c3csc([C@@H](CN4CCCCOCCCC4)[C@H](NC(=O)C4[C@@H](C)[C@H]4C)C(=O)N4N[C@H](C=O)C5CC4C5)n3)cc12
• InChI: InChI=1S/C68H93N9O8S/c1-9-82-43-68(6,7)38-56-54-37-49(59-42-86-66(70-59)57(40-73-22-10-12-29-83-30-13-11-23-73)63(71-65(79)61-45(3)46(61)4)67(80)77-52-35-50(36-52)58(41-78)72-77)16-19-60(54)76(28-33-85-53-20-31-84-32-21-53)64(56)55-34-48(39-69-62(55)47(5)81-8)15-14-44(2)74-24-26-75(27-25-74)51-17-18-51/h1,16,19,34,37,39,41-42,44-47,50-53,57-58,61,63,72H,10-13,17-18,20-33,35-36,38,40,43H2,2-8H3,(H,71,79)/t44-,45-,46+,47+,50?,52?,57+,58-,61?,63+/m1/s1
• InChIKey: OLMCMDGQEJCNMS-XZMNJKCXSA-N
• XLogP: 8.48
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.61
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 178173236) is cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide is C#COCC(C)(C)Cc1c(-c2cc(C#C[C@@H](C)N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)n(CCOC2CCOCC2)c2ccc(-c3csc([C@@H](CN4CCCCOCCCC4)[C@H](NC(=O)C4[C@@H](C)[C@H]4C)C(=O)N4N[C@H](C=O)C5CC4C5)n3)cc12.

What is the InChIKey of cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is OLMCMDGQEJCNMS-XZMNJKCXSA-N. The full InChI is InChI=1S/C68H93N9O8S/c1-9-82-43-68(6,7)38-56-54-37-49(59-42-86-66(70-59)57(40-73-22-10-12-29-83-30-13-11-23-73)63(71-65(79)61-45(3)46(61)4)67(80)77-52-35-50(36-52)58(41-78)72-77)16-19-60(54)76(28-33-85-53-20-31-84-32-21-53)64(56)55-34-48(39-69-62(55)47(5)81-8)15-14-44(2)74-24-26-75(27-25-74)51-17-18-51/h1,16,19,34,37,39,41-42,44-47,50-53,57-58,61,63,72H,10-13,17-18,20-33,35-36,38,40,43H2,2-8H3,(H,71,79)/t44-,45-,46+,47+,50?,52?,57+,58-,61?,63+/m1/s1.

What are the key properties of cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 1196.61 g/mol, XLogP of 8.48, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(2S,3S)-3-[4-[2-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-ethynoxy-2,2-dimethylpropyl)-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-[(4S)-4-formyl-2,3-diazabicyclo[3.1.1]heptan-2-yl]-4-(1,6-oxazecan-6-yl)-1-oxobutan-2-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 178173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).