N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide

C44H51N5O6 — CID 170418841

About N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide

N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide (PubChem CID 170418841) has the molecular formula C44H51N5O6 and a molecular weight of 745.92 g/mol. Its IUPAC name is N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide
• PubChem CID: 170418841
• Molecular Formula: C44H51N5O6
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.38
• IUPAC Name: N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide
• SMILES: C#CC1CCC1C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O
• InChI: InChI=1S/C44H51N5O6/c1-7-28-13-15-32(28)41(51)46-37-21-27-19-30(22-31(50)20-27)29-14-16-38-34(23-29)35(40(48(38)8-2)33-11-9-17-45-39(33)26(3)54-6)24-44(4,5)25-55-43(53)36-12-10-18-49(47-36)42(37)52/h1,9,11,14,16-17,19-20,22-23,26,28,32,36-37,47,50H,8,10,12-13,15,18,21,24-25H2,2-6H3,(H,46,51)/t26-,28?,32?,36-,37-/m0/s1
• InChIKey: GBOGXPAXINPDIZ-LSIIDJGYSA-N
• XLogP: 6.11
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide?

The IUPAC name of N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide (CID 170418841) is N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide?

The canonical SMILES for N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide is C#CC1CCC1C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O.

What is the InChIKey of N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide?

The InChIKey is GBOGXPAXINPDIZ-LSIIDJGYSA-N. The full InChI is InChI=1S/C44H51N5O6/c1-7-28-13-15-32(28)41(51)46-37-21-27-19-30(22-31(50)20-27)29-14-16-38-34(23-29)35(40(48(38)8-2)33-11-9-17-45-39(33)26(3)54-6)24-44(4,5)25-55-43(53)36-12-10-18-49(47-36)42(37)52/h1,9,11,14,16-17,19-20,22-23,26,28,32,36-37,47,50H,8,10,12-13,15,18,21,24-25H2,2-6H3,(H,46,51)/t26-,28?,32?,36-,37-/m0/s1.

What are the key properties of N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide?

N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide has a molecular weight of 745.92 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,14S)-22-ethyl-4-hydroxy-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]-2-ethynylcyclobutane-1-carboxamide is sourced from PubChem (CID 170418841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).