(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide

C61H80F2N8O7 — CID 170071887

About (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 170071887) has the molecular formula C61H80F2N8O7 and a molecular weight of 1075.36 g/mol. Its IUPAC name is (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 170071887
• Molecular Formula: C61H80F2N8O7
• Molecular Weight: 1075.36 g/mol
• Exact Mass: 1074.61
• IUPAC Name: (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide
• SMILES: C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H80F2N8O7/c1-11-45(52(64-12-2)38(4)77-10)54-47-35-60(5,6)37-78-59(76)48-20-16-28-71(66-48)58(75)49(32-39-30-43(33-44(31-39)55(62)63)41-21-22-50(46(47)34-41)70(54)13-3)65-56(73)53(40-18-14-15-19-40)67(9)57(74)42-24-29-68(36-42)51(72)23-25-61(7,8)69-26-17-27-69/h11-12,21-22,30-31,33-34,38,40,42,48-49,53,55,66H,1,13-20,24,26-29,32,35-37H2,2-10H3,(H,65,73)/b52-45+,64-12+/t38-,42-,48-,49-,53-/m0/s1
• InChIKey: SYIAHGFVDZNZRY-WNKVOVPQSA-N
• XLogP: 8.29
• TPSA: 158.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.36
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide (CID 170071887) is (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is SYIAHGFVDZNZRY-WNKVOVPQSA-N. The full InChI is InChI=1S/C61H80F2N8O7/c1-11-45(52(64-12-2)38(4)77-10)54-47-35-60(5,6)37-78-59(76)48-20-16-28-71(66-48)58(75)49(32-39-30-43(33-44(31-39)55(62)63)41-21-22-50(46(47)34-41)70(54)13-3)65-56(73)53(40-18-14-15-19-40)67(9)57(74)42-24-29-68(36-42)51(72)23-25-61(7,8)69-26-17-27-69/h11-12,21-22,30-31,33-34,38,40,42,48-49,53,55,66H,1,13-20,24,26-29,32,35-37H2,2-10H3,(H,65,73)/b52-45+,64-12+/t38-,42-,48-,49-,53-/m0/s1.

What are the key properties of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 1075.36 g/mol, XLogP of 8.29, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170071887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).