4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide

C51H67N9O7 — CID 159735320

About 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide

4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide (PubChem CID 159735320) has the molecular formula C51H67N9O7 and a molecular weight of 918.15 g/mol. Its IUPAC name is 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide
• PubChem CID: 159735320
• Molecular Formula: C51H67N9O7
• Molecular Weight: 918.15 g/mol
• Exact Mass: 917.52
• IUPAC Name: 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@@H]3CN3)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N9O7/c1-9-59-42-15-14-33-26-37(42)38(45(59)36-12-10-16-52-43(36)30(2)3)27-51(6,7)29-67-49(65)39-13-11-17-60(55-39)48(64)40(24-32-22-34(33)25-35(61)23-32)54-46(62)44(31(4)5)56(8)50(66)58-20-18-57(19-21-58)47(63)41-28-53-41/h10,12,14-16,22-23,25-26,30-31,39-41,44,53,55,61H,9,11,13,17-21,24,27-29H2,1-8H3,(H,54,62)/t39-,40-,41-,44-/m0/s1
• InChIKey: NBTNRJDFCKTHLU-CYJAANLBSA-N
• XLogP: 5.06
• TPSA: 191.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.15
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide (CID 159735320) is 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@@H]3CN3)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide?

The InChIKey is NBTNRJDFCKTHLU-CYJAANLBSA-N. The full InChI is InChI=1S/C51H67N9O7/c1-9-59-42-15-14-33-26-37(42)38(45(59)36-12-10-16-52-43(36)30(2)3)27-51(6,7)29-67-49(65)39-13-11-17-60(55-39)48(64)40(24-32-22-34(33)25-35(61)23-32)54-46(62)44(31(4)5)56(8)50(66)58-20-18-57(19-21-58)47(63)41-28-53-41/h10,12,14-16,22-23,25-26,30-31,39-41,44,53,55,61H,9,11,13,17-21,24,27-29H2,1-8H3,(H,54,62)/t39-,40-,41-,44-/m0/s1.

What are the key properties of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide?

4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide has a molecular weight of 918.15 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-methylpiperazine-1-carboxamide is sourced from PubChem (CID 159735320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).