(3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide

C52H68N8O8 — CID 159703262

About (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide

(3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide (PubChem CID 159703262) has the molecular formula C52H68N8O8 and a molecular weight of 933.16 g/mol. Its IUPAC name is (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 159703262
• Molecular Formula: C52H68N8O8
• Molecular Weight: 933.16 g/mol
• Exact Mass: 932.52
• IUPAC Name: (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-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)[C@@H]1CO[C@H](C)CN1C(=O)[C@H]1CN1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H68N8O8/c1-10-58-42-16-15-33-23-37(42)38(46(58)36-13-11-17-53-44(36)29(2)3)24-52(7,8)28-68-51(66)39-14-12-18-60(56-39)49(64)40(21-32-19-34(33)22-35(61)20-32)55-47(62)45(30(4)5)57(9)50(65)43-27-67-31(6)26-59(43)48(63)41-25-54-41/h11,13,15-17,19-20,22-23,29-31,39-41,43,45,54,56,61H,10,12,14,18,21,24-28H2,1-9H3,(H,55,62)/t31-,39+,40+,41-,43+,45+/m1/s1
• InChIKey: MXWWICCIPUEOTN-PYGFUXFXSA-N
• XLogP: 4.94
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.16
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide?

The IUPAC name of (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide (CID 159703262) is (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide.

What is the SMILES notation for (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide?

The canonical SMILES for (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-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)[C@@H]1CO[C@H](C)CN1C(=O)[C@H]1CN1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide?

The InChIKey is MXWWICCIPUEOTN-PYGFUXFXSA-N. The full InChI is InChI=1S/C52H68N8O8/c1-10-58-42-16-15-33-23-37(42)38(46(58)36-13-11-17-53-44(36)29(2)3)24-52(7,8)28-68-51(66)39-14-12-18-60(56-39)49(64)40(21-32-19-34(33)22-35(61)20-32)55-47(62)45(30(4)5)57(9)50(65)43-27-67-31(6)26-59(43)48(63)41-25-54-41/h11,13,15-17,19-20,22-23,29-31,39-41,43,45,54,56,61H,10,12,14,18,21,24-28H2,1-9H3,(H,55,62)/t31-,39+,40+,41-,43+,45+/m1/s1.

What are the key properties of (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide?

(3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide has a molecular weight of 933.16 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-4-[(2R)-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,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 159703262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).