(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C52H66N6O8 — CID 161322874

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 161322874) has the molecular formula C52H66N6O8 and a molecular weight of 903.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 161322874
• Molecular Formula: C52H66N6O8
• Molecular Weight: 903.13 g/mol
• Exact Mass: 902.49
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-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)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3[C@@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C52H66N6O8/c1-10-45(60)56-22-20-35(29-56)49(62)55(8)46(31(3)4)48(61)53-43-25-33-23-36(26-37(59)24-33)34-18-19-44-40(27-34)41(47(57(44)11-2)39-16-13-12-15-38(39)32(5)65-9)28-52(6,7)30-66-51(64)42-17-14-21-58(54-42)50(43)63/h10,12-13,15-16,18-19,23-24,26-27,31-32,35,42-43,46,54,59H,1,11,14,17,20-22,25,28-30H2,2-9H3,(H,53,61)/t32-,35+,42+,43+,46+/m1/s1
• InChIKey: VRYHTQUWQLJWST-GUYWJSCOSA-N
• XLogP: 6.57
• TPSA: 162.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.13
LogP ≤ 5	6.57
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-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 161322874) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-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)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3[C@@H](C)OC)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-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is VRYHTQUWQLJWST-GUYWJSCOSA-N. The full InChI is InChI=1S/C52H66N6O8/c1-10-45(60)56-22-20-35(29-56)49(62)55(8)46(31(3)4)48(61)53-43-25-33-23-36(26-37(59)24-33)34-18-19-44-40(27-34)41(47(57(44)11-2)39-16-13-12-15-38(39)32(5)65-9)28-52(6,7)30-66-51(64)42-17-14-21-58(54-42)50(43)63/h10,12-13,15-16,18-19,23-24,26-27,31-32,35,42-43,46,54,59H,1,11,14,17,20-22,25,28-30H2,2-9H3,(H,53,61)/t32-,35+,42+,43+,46+/m1/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 903.13 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1R)-1-methoxyethyl]phenyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 161322874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).