(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide

C57H79N9O6 — CID 166144628

About (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide

(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide (PubChem CID 166144628) has the molecular formula C57H79N9O6 and a molecular weight of 986.32 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide
• PubChem CID: 166144628
• Molecular Formula: C57H79N9O6
• Molecular Weight: 986.32 g/mol
• Exact Mass: 985.62
• IUPAC Name: (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C1OC1OCC(C)(C)C2
• InChI: InChI=1S/C57H79N9O6/c1-6-65-45-20-19-38-28-41(45)42(50(65)40-15-9-23-58-46(40)35(2)70-5)29-56(3,4)34-71-55-51(72-55)43-16-11-25-66(61-43)53(68)44(31-62-24-10-14-39(38)30-62)59-52(67)49(37-12-7-8-13-37)63-26-21-57(32-63)22-27-64(33-57)54(69)48-47(60-48)36-17-18-36/h9,14-15,19-20,23,28,35-37,43-44,47-49,51,55,60-61H,6-8,10-13,16-18,21-22,24-27,29-34H2,1-5H3,(H,59,67)/t35-,43-,44-,47+,48+,49-,51?,55?,57-/m0/s1
• InChIKey: YCBZYUHOODZWIL-PYGCUZOLSA-N
• XLogP: 6.06
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.32
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide?

The IUPAC name of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide (CID 166144628) is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide.

What is the SMILES notation for (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide?

The canonical SMILES for (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C1OC1OCC(C)(C)C2.

What is the InChIKey of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide?

The InChIKey is YCBZYUHOODZWIL-PYGCUZOLSA-N. The full InChI is InChI=1S/C57H79N9O6/c1-6-65-45-20-19-38-28-41(45)42(50(65)40-15-9-23-58-46(40)35(2)70-5)29-56(3,4)34-71-55-51(72-55)43-16-11-25-66(61-43)53(68)44(31-62-24-10-14-39(38)30-62)59-52(67)49(37-12-7-8-13-37)63-26-21-57(32-63)22-27-64(33-57)54(69)48-47(60-48)36-17-18-36/h9,14-15,19-20,23,28,35-37,43-44,47-49,51,55,60-61H,6-8,10-13,16-18,21-22,24-27,29-34H2,1-5H3,(H,59,67)/t35-,43-,44-,47+,48+,49-,51?,55?,57-/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide?

(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide has a molecular weight of 986.32 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-24-ethyl-23-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-20,20-dimethyl-9-oxo-16,18-dioxa-6,10,24,30-tetrazahexacyclo[20.5.2.12,6.110,14.015,17.025,29]hentriaconta-1(28),2,22,25(29),26-pentaen-8-yl]acetamide is sourced from PubChem (CID 166144628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).