trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide

C56H72N8O6 — CID 162762530

About trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide

trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide (PubChem CID 162762530) has the molecular formula C56H72N8O6 and a molecular weight of 953.24 g/mol. Its IUPAC name is trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide
• PubChem CID: 162762530
• Molecular Formula: C56H72N8O6
• Molecular Weight: 953.24 g/mol
• Exact Mass: 952.56
• IUPAC Name: trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H](N=C=NC34CCC(C3)C4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H72N8O6/c1-9-63-47-20-18-39-28-43(47)44(50(63)42-15-11-23-57-48(42)35(4)69-8)31-55(5,6)32-70-54(68)45-16-12-24-64(61-45)53(67)46(26-36-13-10-14-38(39)25-36)60-51(65)49(34(2)3)62(7)52(66)40-17-19-41(27-40)58-33-59-56-22-21-37(29-56)30-56/h10-11,13-15,18,20,23,25,28,34-35,37,40-41,45-46,49,61H,9,12,16-17,19,21-22,24,26-27,29-32H2,1-8H3,(H,60,65)/t35-,37?,40-,41-,45-,46-,49-,56?/m0/s1
• InChIKey: BPMLTSDZXXYWHG-GFPAMNQCSA-N
• XLogP: 8.51
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.24
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide (CID 162762530) is trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H](N=C=NC34CCC(C3)C4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide?

The InChIKey is BPMLTSDZXXYWHG-GFPAMNQCSA-N. The full InChI is InChI=1S/C56H72N8O6/c1-9-63-47-20-18-39-28-43(47)44(50(63)42-15-11-23-57-48(42)35(4)69-8)31-55(5,6)32-70-54(68)45-16-12-24-64(61-45)53(67)46(26-36-13-10-14-38(39)25-36)60-51(65)49(34(2)3)62(7)52(66)40-17-19-41(27-40)58-33-59-56-22-21-37(29-56)30-56/h10-11,13-15,18,20,23,25,28,34-35,37,40-41,45-46,49,61H,9,12,16-17,19,21-22,24,26-27,29-32H2,1-8H3,(H,60,65)/t35-,37?,40-,41-,45-,46-,49-,56?/m0/s1.

What are the key properties of trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide?

trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 953.24 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-(1-bicyclo[2.1.1]hexanyliminomethylideneamino)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 162762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).