trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide

C44H58N6O6 — CID 162763037

About trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide

trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide (PubChem CID 162763037) has the molecular formula C44H58N6O6 and a molecular weight of 766.98 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide
• PubChem CID: 162763037
• Molecular Formula: C44H58N6O6
• Molecular Weight: 766.98 g/mol
• Exact Mass: 766.44
• IUPAC Name: trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide
• SMILES: C=C1[C@H](C(=O)NC2CN3CC(=CC[C@@H]3COC)c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)[C@H]1C
• InChI: InChI=1S/C44H58N6O6/c1-9-49-37-17-15-29-20-33(37)34(40(49)32-12-10-18-45-39(32)28(4)55-8)21-44(5,6)25-56-43(53)35-13-11-19-50(47-35)42(52)36(46-41(51)38-26(2)27(38)3)23-48-22-30(29)14-16-31(48)24-54-7/h10,12,14-15,17-18,20,27-28,31,35-36,38,47H,2,9,11,13,16,19,21-25H2,1,3-8H3,(H,46,51)/t27-,28-,31+,35-,36?,38-/m0/s1
• InChIKey: GLFOASSULCYSMA-PDTGZTCXSA-N
• XLogP: 5.46
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.98
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide (CID 162763037) is trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide is C=C1[C@H](C(=O)NC2CN3CC(=CC[C@@H]3COC)c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)[C@H]1C.

What is the InChIKey of trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide?

The InChIKey is GLFOASSULCYSMA-PDTGZTCXSA-N. The full InChI is InChI=1S/C44H58N6O6/c1-9-49-37-17-15-29-20-33(37)34(40(49)32-12-10-18-45-39(32)28(4)55-8)21-44(5,6)25-56-43(53)35-13-11-19-50(47-35)42(52)36(46-41(51)38-26(2)27(38)3)23-48-22-30(29)14-16-31(48)24-54-7/h10,12,14-15,17-18,20,27-28,31,35-36,38,47H,2,9,11,13,16,19,21-25H2,1,3-8H3,(H,46,51)/t27-,28-,31+,35-,36?,38-/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide?

trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide has a molecular weight of 766.98 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(5R,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(methoxymethyl)-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-methyl-3-methylidenecyclopropane-1-carboxamide is sourced from PubChem (CID 162763037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).