(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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

C52H68FN7O7 — CID 170070699

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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 170070699) has the molecular formula C52H68FN7O7 and a molecular weight of 922.16 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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: 170070699
• Molecular Formula: C52H68FN7O7
• Molecular Weight: 922.16 g/mol
• Exact Mass: 921.52
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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(F)cc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C52H68FN7O7/c1-12-38(45(54-14-3)32(7)66-11)47-40-28-52(8,9)30-67-51(65)41-17-16-21-60(56-41)50(64)42(25-33-23-36(26-37(53)24-33)34-18-19-43(39(40)27-34)59(47)15-4)55-48(62)46(31(5)6)57(10)49(63)35-20-22-58(29-35)44(61)13-2/h12-14,18-19,23-24,26-27,31-32,35,41-42,46,56H,1-2,15-17,20-22,25,28-30H2,3-11H3,(H,55,62)/b45-38+,54-14+/t32-,35-,41-,42-,46-/m0/s1
• InChIKey: PWJPRRTWGYSBPH-NBBSAIPHSA-N
• XLogP: 6.66
• TPSA: 154.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.16
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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 170070699) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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(F)cc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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 PWJPRRTWGYSBPH-NBBSAIPHSA-N. The full InChI is InChI=1S/C52H68FN7O7/c1-12-38(45(54-14-3)32(7)66-11)47-40-28-52(8,9)30-67-51(65)41-17-16-21-60(56-41)50(64)42(25-33-23-36(26-37(53)24-33)34-18-19-43(39(40)27-34)59(47)15-4)55-48(62)46(31(5)6)57(10)49(63)35-20-22-58(29-35)44(61)13-2/h12-14,18-19,23-24,26-27,31-32,35,41-42,46,56H,1-2,15-17,20-22,25,28-30H2,3-11H3,(H,55,62)/b45-38+,54-14+/t32-,35-,41-,42-,46-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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 922.16 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 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-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-4-fluoro-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 170070699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).