N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide

C48H64N6O8 — CID 156736424

About N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide

N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide (PubChem CID 156736424) has the molecular formula C48H64N6O8 and a molecular weight of 853.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide
• PubChem CID: 156736424
• Molecular Formula: C48H64N6O8
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.48
• IUPAC Name: N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1(C)COC1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2
• InChI: InChI=1S/C48H64N6O8/c1-9-53-40-13-12-31-21-36(40)37(42(53)38-24-49-15-14-32(38)25-60-8)22-47(4,5)26-62-45(58)39-11-10-16-54(51-39)44(57)34(18-30-17-33(31)20-35(55)19-30)23-50-43(56)41(29(2)3)52(7)46(59)48(6)27-61-28-48/h12-15,17,19-21,24,29,34,39,41,45,51,55,58H,9-11,16,18,22-23,25-28H2,1-8H3,(H,50,56)/t34-,39+,41+,45?/m1/s1
• InChIKey: YKFCILCEOOHPDF-QIZYWCTHSA-N
• XLogP: 5.45
• TPSA: 167.72 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	853.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide (CID 156736424) is N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1(C)COC1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?

The InChIKey is YKFCILCEOOHPDF-QIZYWCTHSA-N. The full InChI is InChI=1S/C48H64N6O8/c1-9-53-40-13-12-31-21-36(40)37(42(53)38-24-49-15-14-32(38)25-60-8)22-47(4,5)26-62-45(58)39-11-10-16-54(51-39)44(57)34(18-30-17-33(31)20-35(55)19-30)23-50-43(56)41(29(2)3)52(7)46(59)48(6)27-61-28-48/h12-15,17,19-21,24,29,34,39,41,45,51,55,58H,9-11,16,18,22-23,25-28H2,1-8H3,(H,50,56)/t34-,39+,41+,45?/m1/s1.

What are the key properties of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?

N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide has a molecular weight of 853.07 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide is sourced from PubChem (CID 156736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).