N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide

C48H59N7O7 — CID 168983743

About N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide

N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide (PubChem CID 168983743) has the molecular formula C48H59N7O7 and a molecular weight of 846.04 g/mol. Its IUPAC name is N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide.

Molecular Properties

• Compound Name: N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide
• PubChem CID: 168983743
• Molecular Formula: C48H59N7O7
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.45
• IUPAC Name: N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide
• SMILES: C=CC(=O)N1CC(NCC(C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)=C(C)C)C1
• InChI: InChI=1S/C48H59N7O7/c1-8-43(57)53-25-33(26-53)50-24-38(29(3)4)45(58)51-40-20-30-18-32(21-34(56)19-30)31-14-15-42-36(22-31)37(44(54(42)9-2)35-12-10-16-49-41(35)27-61-7)23-48(5,6)28-62-47(60)39-13-11-17-55(52-39)46(40)59/h8,10,12,14-16,18-19,21-22,33,39-40,50,52,56H,1,9,11,13,17,20,23-28H2,2-7H3,(H,51,58)/t39-,40?/m0/s1
• InChIKey: STLDGPLLGGKVJV-KLBOFATRSA-N
• XLogP: 5.21
• TPSA: 167.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide?

The IUPAC name of N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide (CID 168983743) is N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide.

What is the SMILES notation for N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide?

The canonical SMILES for N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide is C=CC(=O)N1CC(NCC(C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)=C(C)C)C1.

What is the InChIKey of N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide?

The InChIKey is STLDGPLLGGKVJV-KLBOFATRSA-N. The full InChI is InChI=1S/C48H59N7O7/c1-8-43(57)53-25-33(26-53)50-24-38(29(3)4)45(58)51-40-20-30-18-32(21-34(56)19-30)31-14-15-42-36(22-31)37(44(54(42)9-2)35-12-10-16-49-41(35)27-61-7)23-48(5,6)28-62-47(60)39-13-11-17-55(52-39)46(40)59/h8,10,12,14-16,18-19,21-22,33,39-40,50,52,56H,1,9,11,13,17,20,23-28H2,2-7H3,(H,51,58)/t39-,40?/m0/s1.

What are the key properties of N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide?

N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide has a molecular weight of 846.04 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(14S)-22-ethyl-4-hydroxy-21-[2-(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-methyl-2-[[(1-prop-2-enoylazetidin-3-yl)amino]methyl]but-2-enamide is sourced from PubChem (CID 168983743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).