(3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C66H84N8O9S2 — CID 170041024

About (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 170041024) has the molecular formula C66H84N8O9S2 and a molecular weight of 1197.58 g/mol. Its IUPAC name is (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 170041024
• Molecular Formula: C66H84N8O9S2
• Molecular Weight: 1197.58 g/mol
• Exact Mass: 1196.58
• IUPAC Name: (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCCC(Oc4ccc(C5OC5Nc5ncc(Sc6cc(C(=O)N7CCN(C(C)=O)CC7)c(OC)cc6C)s5)cc4)CCCC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C66H84N8O9S2/c1-40-34-55(80-8)52(63(78)73-32-30-72(31-33-73)42(3)75)37-56(40)84-57-38-68-65(85-57)71-62-58(83-62)44-24-27-49(28-25-44)81-47-18-10-12-20-48(21-13-11-19-47)82-50-29-26-45-36-54(61(77)69-53-23-15-17-43-16-9-14-22-51(43)53)74(39-46(45)35-50)64(79)59(66(4,5)6)70-60(76)41(2)67-7/h9,14,16,22,24-29,34-35,37-38,41,47-48,53-54,58-59,62,67H,10-13,15,17-21,23,30-33,36,39H2,1-8H3,(H,68,71)(H,69,77)(H,70,76)/t41-,47?,48?,53+,54-,58?,59+,62?/m0/s1
• InChIKey: FTHNGTUKFRESNI-ODPAIFOASA-N
• XLogP: 10.34
• TPSA: 196.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.58
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 170041024) is (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCCC(Oc4ccc(C5OC5Nc5ncc(Sc6cc(C(=O)N7CCN(C(C)=O)CC7)c(OC)cc6C)s5)cc4)CCCC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FTHNGTUKFRESNI-ODPAIFOASA-N. The full InChI is InChI=1S/C66H84N8O9S2/c1-40-34-55(80-8)52(63(78)73-32-30-72(31-33-73)42(3)75)37-56(40)84-57-38-68-65(85-57)71-62-58(83-62)44-24-27-49(28-25-44)81-47-18-10-12-20-48(21-13-11-19-47)82-50-29-26-45-36-54(61(77)69-53-23-15-17-43-16-9-14-22-51(43)53)74(39-46(45)35-50)64(79)59(66(4,5)6)70-60(76)41(2)67-7/h9,14,16,22,24-29,34-35,37-38,41,47-48,53-54,58-59,62,67H,10-13,15,17-21,23,30-33,36,39H2,1-8H3,(H,68,71)(H,69,77)(H,70,76)/t41-,47?,48?,53+,54-,58?,59+,62?/m0/s1.

What are the key properties of (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1197.58 g/mol, XLogP of 10.34, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[6-[4-[3-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]oxiran-2-yl]phenoxy]cyclodecyl]oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 170041024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).