(2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide

C58H74N8O8 — CID 166144670

About (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide

(2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide (PubChem CID 166144670) has the molecular formula C58H74N8O8 and a molecular weight of 1011.28 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide
• PubChem CID: 166144670
• Molecular Formula: C58H74N8O8
• Molecular Weight: 1011.28 g/mol
• Exact Mass: 1010.56
• IUPAC Name: (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1=O)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1
• InChI: InChI=1S/C58H74N8O8/c1-6-64-46-18-17-38-29-43(46)44(52(64)42-14-9-21-59-48(42)34(2)73-5)31-57(3,4)33-74-47(68)30-40-13-10-22-66(62-40)54(70)45(27-35-25-39(38)28-41(67)26-35)60-53(69)51(37-11-7-8-12-37)65-24-20-58(56(65)72)19-23-63(32-58)55(71)50-49(61-50)36-15-16-36/h9,14,17-18,21,25-26,28-29,34,36-37,40,45,49-51,61-62,67H,6-8,10-13,15-16,19-20,22-24,27,30-33H2,1-5H3,(H,60,69)/t34-,40-,45-,49+,50+,51-,58-/m0/s1
• InChIKey: SMCGSZHJLXBFAQ-BUXZMRMTSA-N
• XLogP: 6.60
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.28
LogP ≤ 5	6.60
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 (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide?

The IUPAC name of (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide (CID 166144670) is (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide.

What is the SMILES notation for (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide?

The canonical SMILES for (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1=O)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1.

What is the InChIKey of (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide?

The InChIKey is SMCGSZHJLXBFAQ-BUXZMRMTSA-N. The full InChI is InChI=1S/C58H74N8O8/c1-6-64-46-18-17-38-29-43(46)44(52(64)42-14-9-21-59-48(42)34(2)73-5)31-57(3,4)33-74-47(68)30-40-13-10-22-66(62-40)54(70)45(27-35-25-39(38)28-41(67)26-35)60-53(69)51(37-11-7-8-12-37)65-24-20-58(56(65)72)19-23-63(32-58)55(71)50-49(61-50)36-15-16-36/h9,14,17-18,21,25-26,28-29,34,36-37,40,45,49-51,61-62,67H,6-8,10-13,15-16,19-20,22-24,27,30-33H2,1-5H3,(H,60,69)/t34-,40-,45-,49+,50+,51-,58-/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide?

(2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide has a molecular weight of 1011.28 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[(5S)-7-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]acetamide is sourced from PubChem (CID 166144670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).