(2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide

C53H69N7O7 — CID 170072250

About (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide

(2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide (PubChem CID 170072250) has the molecular formula C53H69N7O7 and a molecular weight of 916.18 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide
• PubChem CID: 170072250
• Molecular Formula: C53H69N7O7
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.53
• IUPAC Name: (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N2CCCCC[C@H]2C(=O)N[C@H]2Cc3cccc(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)C1
• InChI: InChI=1S/C53H69N7O7/c1-9-39(47(54-11-3)34(5)66-8)48-41-31-53(6,7)33-67-52(65)42-20-17-26-60(56-42)51(64)43(29-35-18-16-19-36(28-35)37-22-23-44(40(41)30-37)58(48)12-4)55-49(62)45-21-14-13-15-25-59(45)50(63)38-24-27-57(32-38)46(61)10-2/h9-11,16,18-19,22-23,28,30,34,38,42-43,45,56H,1-2,12-15,17,20-21,24-27,29,31-33H2,3-8H3,(H,55,62)/b47-39+,54-11+/t34-,38-,42-,43-,45-/m0/s1
• InChIKey: AJTNLCGDBJJISK-WQPBHKSTSA-N
• XLogP: 6.80
• TPSA: 154.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	6.80
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 (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?

The IUPAC name of (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide (CID 170072250) is (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N2CCCCC[C@H]2C(=O)N[C@H]2Cc3cccc(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)C1.

What is the InChIKey of (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?

The InChIKey is AJTNLCGDBJJISK-WQPBHKSTSA-N. The full InChI is InChI=1S/C53H69N7O7/c1-9-39(47(54-11-3)34(5)66-8)48-41-31-53(6,7)33-67-52(65)42-20-17-26-60(56-42)51(64)43(29-35-18-16-19-36(28-35)37-22-23-44(40(41)30-37)58(48)12-4)55-49(62)45-21-14-13-15-25-59(45)50(63)38-24-27-57(32-38)46(61)10-2/h9-11,16,18-19,22-23,28,30,34,38,42-43,45,56H,1-2,12-15,17,20-21,24-27,29,31-33H2,3-8H3,(H,55,62)/b47-39+,54-11+/t34-,38-,42-,43-,45-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?

(2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide has a molecular weight of 916.18 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide is sourced from PubChem (CID 170072250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).