(3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide

C53H68N8O8 — CID 168856235

About (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide

(3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 168856235) has the molecular formula C53H68N8O8 and a molecular weight of 945.17 g/mol. Its IUPAC name is (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 168856235
• Molecular Formula: C53H68N8O8
• Molecular Weight: 945.17 g/mol
• Exact Mass: 944.52
• IUPAC Name: (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C[C@H]3CN3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H68N8O8/c1-7-60-44-17-16-34-26-40(44)41(47(60)38-14-10-19-54-45(38)31(2)68-6)27-53(3,4)30-69-52(67)42-15-11-20-61(57-42)51(66)43(24-32-22-35(34)25-37(62)23-32)56-48(63)46(33-12-8-9-13-33)58(5)49(64)39-18-21-59(50(39)65)29-36-28-55-36/h10,14,16-17,19,22-23,25-26,31,33,36,39,42-43,46,55,57,62H,7-9,11-13,15,18,20-21,24,27-30H2,1-6H3,(H,56,63)/t31-,36+,39+,42-,43-,46-/m0/s1
• InChIKey: DTWSNKGMRXTUJE-FVSAVSJPSA-N
• XLogP: 5.29
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.17
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide (CID 168856235) is (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C[C@H]3CN3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is DTWSNKGMRXTUJE-FVSAVSJPSA-N. The full InChI is InChI=1S/C53H68N8O8/c1-7-60-44-17-16-34-26-40(44)41(47(60)38-14-10-19-54-45(38)31(2)68-6)27-53(3,4)30-69-52(67)42-15-11-20-61(57-42)51(66)43(24-32-22-35(34)25-37(62)23-32)56-48(63)46(33-12-8-9-13-33)58(5)49(64)39-18-21-59(50(39)65)29-36-28-55-36/h10,14,16-17,19,22-23,25-26,31,33,36,39,42-43,46,55,57,62H,7-9,11-13,15,18,20-21,24,27-30H2,1-6H3,(H,56,63)/t31-,36+,39+,42-,43-,46-/m0/s1.

What are the key properties of (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide?

(3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 945.17 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[(2R)-aziridin-2-yl]methyl]-N-[(1S)-1-cyclopentyl-2-[[(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]-2-oxoethyl]-N-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168856235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).