(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

C55H74F3N9O9 — CID 170074377

About (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (PubChem CID 170074377) has the molecular formula C55H74F3N9O9 and a molecular weight of 1062.24 g/mol. Its IUPAC name is (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• PubChem CID: 170074377
• Molecular Formula: C55H74F3N9O9
• Molecular Weight: 1062.24 g/mol
• Exact Mass: 1061.56
• IUPAC Name: (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]4(CCN(C(=O)C#CC(C)(C)N(C)C)C4)C3=O)C(=O)N3CCC[C@@](O)(N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C55H74F3N9O9/c1-34(2)45(65-24-20-53(49(65)71)19-23-64(31-53)43(68)16-18-52(6,7)62(8)9)47(69)60-41-28-37-30-63(25-26-75-37)36-14-15-42-39(27-36)40(29-51(4,5)33-76-50(72)54(73)17-12-22-67(61-54)48(41)70)46(66(42)32-55(56,57)58)38-13-11-21-59-44(38)35(3)74-10/h11,13-15,21,27,34-35,37,41,45,61,73H,12,17,19-20,22-26,28-33H2,1-10H3,(H,60,69)/t35-,37-,41-,45-,53-,54-/m0/s1
• InChIKey: HKRHDFDXPQBZPW-VYLDAKFXSA-N
• XLogP: 4.81
• TPSA: 191.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.24
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (CID 170074377) is (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]4(CCN(C(=O)C#CC(C)(C)N(C)C)C4)C3=O)C(=O)N3CCC[C@@](O)(N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The InChIKey is HKRHDFDXPQBZPW-VYLDAKFXSA-N. The full InChI is InChI=1S/C55H74F3N9O9/c1-34(2)45(65-24-20-53(49(65)71)19-23-64(31-53)43(68)16-18-52(6,7)62(8)9)47(69)60-41-28-37-30-63(25-26-75-37)36-14-15-42-39(27-36)40(29-51(4,5)33-76-50(72)54(73)17-12-22-67(61-54)48(41)70)46(66(42)32-55(56,57)58)38-13-11-21-59-44(38)35(3)74-10/h11,13-15,21,27,34-35,37,41,45,61,73H,12,17,19-20,22-26,28-33H2,1-10H3,(H,60,69)/t35-,37-,41-,45-,53-,54-/m0/s1.

What are the key properties of (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide has a molecular weight of 1062.24 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(6S,8S,14S)-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 170074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).