2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide

C53H62N8O6 — CID 162763110

About 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide

2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide (PubChem CID 162763110) has the molecular formula C53H62N8O6 and a molecular weight of 907.13 g/mol. Its IUPAC name is 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide
• PubChem CID: 162763110
• Molecular Formula: C53H62N8O6
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.48
• IUPAC Name: 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(=C(C)C)N(C)C(=O)CCN=C=NCc1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H62N8O6/c1-8-60-46-20-19-39-28-41(46)42(49(60)43-31-54-23-21-40(43)32-66-7)29-53(4,5)33-67-52(65)44-18-13-25-61(58-44)51(64)45(27-37-16-12-17-38(39)26-37)57-50(63)48(35(2)3)59(6)47(62)22-24-55-34-56-30-36-14-10-9-11-15-36/h9-12,14-17,19-21,23,26,28,31,44-45,58H,8,13,18,22,24-25,27,29-30,32-33H2,1-7H3,(H,57,63)/t44-,45-/m0/s1
• InChIKey: FZGLRVKOQBXGPX-GSVOJQHPSA-N
• XLogP: 7.70
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide?

The IUPAC name of 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide (CID 162763110) is 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide.

What is the SMILES notation for 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide?

The canonical SMILES for 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(=C(C)C)N(C)C(=O)CCN=C=NCc1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide?

The InChIKey is FZGLRVKOQBXGPX-GSVOJQHPSA-N. The full InChI is InChI=1S/C53H62N8O6/c1-8-60-46-20-19-39-28-41(46)42(49(60)43-31-54-23-21-40(43)32-66-7)29-53(4,5)33-67-52(65)44-18-13-25-61(58-44)51(64)45(27-37-16-12-17-38(39)26-37)57-50(63)48(35(2)3)59(6)47(62)22-24-55-34-56-30-36-14-10-9-11-15-36/h9-12,14-17,19-21,23,26,28,31,44-45,58H,8,13,18,22,24-25,27,29-30,32-33H2,1-7H3,(H,57,63)/t44-,45-/m0/s1.

What are the key properties of 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide?

2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide has a molecular weight of 907.13 g/mol, XLogP of 7.70, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-N-[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-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]-3-methylbut-2-enamide is sourced from PubChem (CID 162763110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).