(3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C55H69N7O7 — CID 165407185

About (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 165407185) has the molecular formula C55H69N7O7 and a molecular weight of 940.20 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 165407185
• Molecular Formula: C55H69N7O7
• Molecular Weight: 940.20 g/mol
• Exact Mass: 939.53
• IUPAC Name: (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC(=C)[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc5c(c3)CCN(C)C5)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C55H69N7O7/c1-10-48(64)60-22-19-40(31-60)52(66)59(9)49(33(3)4)51(65)56-34(5)43-25-35-23-41(27-42(63)24-35)36-16-17-47-44(28-36)45(29-55(6,7)32-69-54(68)46-13-12-20-62(57-46)53(43)67)50(61(47)11-2)38-14-15-39-30-58(8)21-18-37(39)26-38/h10,14-17,23-24,26-28,33,40,43,46,49,57,63H,1,5,11-13,18-22,25,29-32H2,2-4,6-9H3,(H,56,65)/t40-,43+,46-,49-/m0/s1
• InChIKey: MSBZBEZBTNMSLO-PXJOWBOWSA-N
• XLogP: 6.62
• TPSA: 156.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.20
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 165407185) is (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC(=C)[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc5c(c3)CCN(C)C5)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is MSBZBEZBTNMSLO-PXJOWBOWSA-N. The full InChI is InChI=1S/C55H69N7O7/c1-10-48(64)60-22-19-40(31-60)52(66)59(9)49(33(3)4)51(65)56-34(5)43-25-35-23-41(27-42(63)24-35)36-16-17-47-44(28-36)45(29-55(6,7)32-69-54(68)46-13-12-20-62(57-46)53(43)67)50(61(47)11-2)38-14-15-39-30-58(8)21-18-37(39)26-38/h10,14-17,23-24,26-28,33,40,43,46,49,57,63H,1,5,11-13,18-22,25,29-32H2,2-4,6-9H3,(H,56,65)/t40-,43+,46-,49-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 940.20 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-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]ethenylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 165407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).