N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide

C50H64N6O7 — CID 176753092

About N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide (PubChem CID 176753092) has the molecular formula C50H64N6O7 and a molecular weight of 861.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide
• PubChem CID: 176753092
• Molecular Formula: C50H64N6O7
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.48
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CC(=CO)C1)C(=O)N1CCC[C@H](N1)C(=O)CCC(C)(C)C2
• InChI: InChI=1S/C50H64N6O7/c1-9-55-42-15-14-33-26-38(42)39(46(55)37-12-10-18-51-44(37)30(4)63-8)27-50(5,6)17-16-43(59)40-13-11-19-56(53-40)49(62)41(24-31-20-34(33)25-36(58)23-31)52-47(60)45(29(2)3)54(7)48(61)35-21-32(22-35)28-57/h10,12,14-15,18,20,23,25-26,28-30,35,40-41,45,53,57-58H,9,11,13,16-17,19,21-22,24,27H2,1-8H3,(H,52,60)/b32-28-/t30-,35?,40-,41-,45-/m0/s1
• InChIKey: LQJRGGMZHPIJFU-VKWOTMLLSA-N
• XLogP: 7.59
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide (CID 176753092) is N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CC(=CO)C1)C(=O)N1CCC[C@H](N1)C(=O)CCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide?

The InChIKey is LQJRGGMZHPIJFU-VKWOTMLLSA-N. The full InChI is InChI=1S/C50H64N6O7/c1-9-55-42-15-14-33-26-38(42)39(46(55)37-12-10-18-51-44(37)30(4)63-8)27-50(5,6)17-16-43(59)40-13-11-19-56(53-40)49(62)41(24-31-20-34(33)25-36(58)23-31)52-47(60)45(29(2)3)54(7)48(61)35-21-32(22-35)28-57/h10,12,14-15,18,20,23,25-26,28-30,35,40-41,45,53,57-58H,9,11,13,16-17,19,21-22,24,27H2,1-8H3,(H,52,60)/b32-28-/t30-,35?,40-,41-,45-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide has a molecular weight of 861.10 g/mol, XLogP of 7.59, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethylidene)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 176753092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).