(11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C86H102N28O10 — CID 154937219

About (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 154937219) has the molecular formula C86H102N28O10 and a molecular weight of 1687.95 g/mol. Its IUPAC name is (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 154937219
• Molecular Formula: C86H102N28O10
• Molecular Weight: 1687.95 g/mol
• Exact Mass: 1686.83
• IUPAC Name: (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](C/C=C\C[C@H]1CN(CCCOC)c2cc(C(N)=O)cc4nc(NC(=O)c5cc(C)nn5CCCCn5nc(C)cc5C(=O)Nc5nc6cc(C(N)=O)cc7c6n5[C@@H](C/C=C/C[C@H]5CN(CCCOC)c6cc(C(N)=O)cc8nc(NC(=O)c9cc(C)nn9CC)n5c68)CN7C)n1c24)CN3C
• InChI: InChI=1S/C86H102N28O10/c1-11-107-67(31-47(3)99-107)79(119)95-83-91-59-35-51(75(87)115)39-63-71(59)111(83)55(43-103(63)7)21-13-16-24-58-46-106(26-20-30-124-10)66-42-54(78(90)118)38-62-74(66)114(58)86(94-62)98-82(122)70-34-50(6)102-110(70)28-18-17-27-109-69(33-49(5)101-109)81(121)97-84-92-60-36-52(76(88)116)40-64-72(60)112(84)56(44-104(64)8)22-14-15-23-57-45-105(25-19-29-123-9)65-41-53(77(89)117)37-61-73(65)113(57)85(93-61)96-80(120)68-32-48(4)100-108(68)12-2/h13-16,31-42,55-58H,11-12,17-30,43-46H2,1-10H3,(H2,87,115)(H2,88,116)(H2,89,117)(H2,90,118)(H,91,95,119)(H,92,97,121)(H,93,96,120)(H,94,98,122)/b15-14+,16-13-/t55-,56-,57-,58-/m0/s1
• InChIKey: HJZHEXLZZMQXPK-UPMMVNPASA-N
• XLogP: 8.88
• TPSA: 462.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.95
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 154937219) is (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](C/C=C\C[C@H]1CN(CCCOC)c2cc(C(N)=O)cc4nc(NC(=O)c5cc(C)nn5CCCCn5nc(C)cc5C(=O)Nc5nc6cc(C(N)=O)cc7c6n5[C@@H](C/C=C/C[C@H]5CN(CCCOC)c6cc(C(N)=O)cc8nc(NC(=O)c9cc(C)nn9CC)n5c68)CN7C)n1c24)CN3C.

What is the InChIKey of (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is HJZHEXLZZMQXPK-UPMMVNPASA-N. The full InChI is InChI=1S/C86H102N28O10/c1-11-107-67(31-47(3)99-107)79(119)95-83-91-59-35-51(75(87)115)39-63-71(59)111(83)55(43-103(63)7)21-13-16-24-58-46-106(26-20-30-124-10)66-42-54(78(90)118)38-62-74(66)114(58)86(94-62)98-82(122)70-34-50(6)102-110(70)28-18-17-27-109-69(33-49(5)101-109)81(121)97-84-92-60-36-52(76(88)116)40-64-72(60)112(84)56(44-104(64)8)22-14-15-23-57-45-105(25-19-29-123-9)65-41-53(77(89)117)37-61-73(65)113(57)85(93-61)96-80(120)68-32-48(4)100-108(68)12-2/h13-16,31-42,55-58H,11-12,17-30,43-46H2,1-10H3,(H2,87,115)(H2,88,116)(H2,89,117)(H2,90,118)(H,91,95,119)(H,92,97,121)(H,93,96,120)(H,94,98,122)/b15-14+,16-13-/t55-,56-,57-,58-/m0/s1.

What are the key properties of (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 1687.95 g/mol, XLogP of 8.88, 35 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 154937219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).