N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide

C45H56N6O5 — CID 170068942

About N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide

N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide (PubChem CID 170068942) has the molecular formula C45H56N6O5 and a molecular weight of 760.98 g/mol. Its IUPAC name is N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide
• PubChem CID: 170068942
• Molecular Formula: C45H56N6O5
• Molecular Weight: 760.98 g/mol
• Exact Mass: 760.43
• IUPAC Name: N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide
• SMILES: C#CN(C)C(C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cnccc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C
• InChI: InChI=1S/C45H56N6O5/c1-10-49(8)40(28(3)4)42(52)47-38-23-30-14-12-15-31(22-30)32-17-18-39-34(24-32)35(41(50(39)11-2)36-26-46-20-19-33(36)29(5)55-9)25-45(6,7)27-56-44(54)37-16-13-21-51(48-37)43(38)53/h1,12,14-15,17-20,22,24,26,28-29,37-38,40,48H,11,13,16,21,23,25,27H2,2-9H3,(H,47,52)/t29-,37-,38-,40?/m0/s1
• InChIKey: VKDNQGNEZVJDBW-YUTBOZRQSA-N
• XLogP: 6.29
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide?

The IUPAC name of N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide (CID 170068942) is N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide.

What is the SMILES notation for N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide?

The canonical SMILES for N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide is C#CN(C)C(C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cnccc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.

What is the InChIKey of N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide?

The InChIKey is VKDNQGNEZVJDBW-YUTBOZRQSA-N. The full InChI is InChI=1S/C45H56N6O5/c1-10-49(8)40(28(3)4)42(52)47-38-23-30-14-12-15-31(22-30)32-17-18-39-34(24-32)35(41(50(39)11-2)36-26-46-20-19-33(36)29(5)55-9)25-45(6,7)27-56-44(54)37-16-13-21-51(48-37)43(38)53/h1,12,14-15,17-20,22,24,26,28-29,37-38,40,48H,11,13,16,21,23,25,27H2,2-9H3,(H,47,52)/t29-,37-,38-,40?/m0/s1.

What are the key properties of N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide?

N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide has a molecular weight of 760.98 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,14S)-22-ethyl-21-[4-[(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]-2-[ethynyl(methyl)amino]-3-methylbutanamide is sourced from PubChem (CID 170068942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).