N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide

C50H68N8O9S — CID 166144295

About N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide (PubChem CID 166144295) has the molecular formula C50H68N8O9S and a molecular weight of 957.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide
• PubChem CID: 166144295
• Molecular Formula: C50H68N8O9S
• Molecular Weight: 957.21 g/mol
• Exact Mass: 956.48
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-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)C1CN(S(=O)(=O)[C@@H]3CN3C)C1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2
• InChI: InChI=1S/C50H68N8O9S/c1-10-57-41-16-15-32-23-37(41)38(45(57)36-13-11-17-51-43(36)30(4)66-9)24-50(5,6)28-67-49(63)39-14-12-18-58(53-39)48(62)40(21-31-19-33(32)22-35(59)20-31)52-46(60)44(29(2)3)55(8)47(61)34-25-56(26-34)68(64,65)42-27-54(42)7/h11,13,15-17,19-20,22-23,29-30,34,39-40,42,44,49,53,59,63H,10,12,14,18,21,24-28H2,1-9H3,(H,52,60)/t30-,39-,40-,42+,44-,49?,54?/m0/s1
• InChIKey: GZHJDABEWUVKTA-VLQGADOBSA-N
• XLogP: 4.26
• TPSA: 198.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.21
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide (CID 166144295) is N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-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)C1CN(S(=O)(=O)[C@@H]3CN3C)C1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide?

The InChIKey is GZHJDABEWUVKTA-VLQGADOBSA-N. The full InChI is InChI=1S/C50H68N8O9S/c1-10-57-41-16-15-32-23-37(41)38(45(57)36-13-11-17-51-43(36)30(4)66-9)24-50(5,6)28-67-49(63)39-14-12-18-58(53-39)48(62)40(21-31-19-33(32)22-35(59)20-31)52-46(60)44(29(2)3)55(8)47(61)34-25-56(26-34)68(64,65)42-27-54(42)7/h11,13,15-17,19-20,22-23,29-30,34,39-40,42,44,49,53,59,63H,10,12,14,18,21,24-28H2,1-9H3,(H,52,60)/t30-,39-,40-,42+,44-,49?,54?/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide has a molecular weight of 957.21 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,15-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2R)-1-methylaziridin-2-yl]sulfonylazetidine-3-carboxamide is sourced from PubChem (CID 166144295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).