1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide

C52H66N8O8 — CID 162763123

About 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide

1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 162763123) has the molecular formula C52H66N8O8 and a molecular weight of 931.15 g/mol. Its IUPAC name is 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 162763123
• Molecular Formula: C52H66N8O8
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.50
• IUPAC Name: 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide
• SMILES: C=C(C)[C@@H](C(=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)N(C)C(=O)C1CCN(C(=O)[C@@H]2CN2)CC1
• InChI: InChI=1S/C52H66N8O8/c1-9-59-43-15-14-34-26-38(43)39(46(59)37-12-10-18-53-44(37)31(4)67-8)27-52(5,6)29-68-51(66)40-13-11-19-60(56-40)50(65)41(24-32-22-35(34)25-36(61)23-32)55-47(62)45(30(2)3)57(7)48(63)33-16-20-58(21-17-33)49(64)42-28-54-42/h10,12,14-15,18,22-23,25-26,31,33,40-42,45,54,56,61H,2,9,11,13,16-17,19-21,24,27-29H2,1,3-8H3,(H,55,62)/t31-,40-,41-,42-,45-/m0/s1
• InChIKey: QQAMTURKFOWJRF-WQCGZJNMSA-N
• XLogP: 5.07
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide (CID 162763123) is 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide is C=C(C)[C@@H](C(=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)N(C)C(=O)C1CCN(C(=O)[C@@H]2CN2)CC1.

What is the InChIKey of 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is QQAMTURKFOWJRF-WQCGZJNMSA-N. The full InChI is InChI=1S/C52H66N8O8/c1-9-59-43-15-14-34-26-38(43)39(46(59)37-12-10-18-53-44(37)31(4)67-8)27-52(5,6)29-68-51(66)40-13-11-19-60(56-40)50(65)41(24-32-22-35(34)25-36(61)23-32)55-47(62)45(30(2)3)57(7)48(63)33-16-20-58(21-17-33)49(64)42-28-54-42/h10,12,14-15,18,22-23,25-26,31,33,40-42,45,54,56,61H,2,9,11,13,16-17,19-21,24,27-29H2,1,3-8H3,(H,55,62)/t31-,40-,41-,42-,45-/m0/s1.

What are the key properties of 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide?

1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 931.15 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 162763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).