(2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide

C50H63F3N6O7 — CID 170070713

About (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide

(2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide (PubChem CID 170070713) has the molecular formula C50H63F3N6O7 and a molecular weight of 917.08 g/mol. Its IUPAC name is (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide
• PubChem CID: 170070713
• Molecular Formula: C50H63F3N6O7
• Molecular Weight: 917.08 g/mol
• Exact Mass: 916.47
• IUPAC Name: (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide
• SMILES: C=CC(=O)N1CC(OC[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H63F3N6O7/c1-10-36(44(54-12-3)31(6)64-9)45-38-24-49(7,8)29-66-48(63)40-17-14-20-59(56-40)47(62)41(55-46(61)39(30(4)5)27-65-35-25-57(26-35)43(60)11-2)22-32-15-13-16-33(21-32)34-18-19-42(37(38)23-34)58(45)28-50(51,52)53/h10-13,15-16,18-19,21,23,30-31,35,39-41,56H,1-2,14,17,20,22,24-29H2,3-9H3,(H,55,61)/b44-36+,54-12+/t31-,39-,40-,41-/m0/s1
• InChIKey: WWBRAXTWAPZDDN-GVSBVNNZSA-N
• XLogP: 7.23
• TPSA: 143.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.08
LogP ≤ 5	7.23
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 (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The IUPAC name of (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide (CID 170070713) is (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide.

What is the SMILES notation for (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The canonical SMILES for (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide is C=CC(=O)N1CC(OC[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The InChIKey is WWBRAXTWAPZDDN-GVSBVNNZSA-N. The full InChI is InChI=1S/C50H63F3N6O7/c1-10-36(44(54-12-3)31(6)64-9)45-38-24-49(7,8)29-66-48(63)40-17-14-20-59(56-40)47(62)41(55-46(61)39(30(4)5)27-65-35-25-57(26-35)43(60)11-2)22-32-15-13-16-33(21-32)34-18-19-42(37(38)23-34)58(45)28-50(51,52)53/h10-13,15-16,18-19,21,23,30-31,35,39-41,56H,1-2,14,17,20,22,24-29H2,3-9H3,(H,55,61)/b44-36+,54-12+/t31-,39-,40-,41-/m0/s1.

What are the key properties of (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

(2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide has a molecular weight of 917.08 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,14S)-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide is sourced from PubChem (CID 170070713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).