2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide

C62H86F3N11O7 — CID 167212933

About 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide

2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide (PubChem CID 167212933) has the molecular formula C62H86F3N11O7 and a molecular weight of 1154.43 g/mol. Its IUPAC name is 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
• PubChem CID: 167212933
• Molecular Formula: C62H86F3N11O7
• Molecular Weight: 1154.43 g/mol
• Exact Mass: 1153.67
• IUPAC Name: 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)C(C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@@H]5NC5C5CC5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C62H86F3N11O7/c1-38(81-4)51-46(29-43(32-66-51)71-24-22-70(23-25-71)41-13-14-41)55-47-31-60(2,3)37-83-59(80)48-10-7-19-76(69-48)57(78)49(30-44-33-72(26-27-82-44)42-15-16-50(45(47)28-42)75(55)36-62(63,64)65)67-56(77)54(40-8-5-6-9-40)73-20-17-61(34-73)18-21-74(35-61)58(79)53-52(68-53)39-11-12-39/h15-16,28-29,32,38-41,44,48-49,52-54,68-69H,5-14,17-27,30-31,33-37H2,1-4H3,(H,67,77)/t38-,44-,48-,49-,52?,53+,54?,61-/m0/s1
• InChIKey: ASIOMLYXLMKBHQ-FLHBOPAESA-N
• XLogP: 6.19
• TPSA: 179.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The IUPAC name of 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide (CID 167212933) is 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide.

What is the SMILES notation for 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The canonical SMILES for 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)C(C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@@H]5NC5C5CC5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The InChIKey is ASIOMLYXLMKBHQ-FLHBOPAESA-N. The full InChI is InChI=1S/C62H86F3N11O7/c1-38(81-4)51-46(29-43(32-66-51)71-24-22-70(23-25-71)41-13-14-41)55-47-31-60(2,3)37-83-59(80)48-10-7-19-76(69-48)57(78)49(30-44-33-72(26-27-82-44)42-15-16-50(45(47)28-42)75(55)36-62(63,64)65)67-56(77)54(40-8-5-6-9-40)73-20-17-61(34-73)18-21-74(35-61)58(79)53-52(68-53)39-11-12-39/h15-16,28-29,32,38-41,44,48-49,52-54,68-69H,5-14,17-27,30-31,33-37H2,1-4H3,(H,67,77)/t38-,44-,48-,49-,52?,53+,54?,61-/m0/s1.

What are the key properties of 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide has a molecular weight of 1154.43 g/mol, XLogP of 6.19, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide is sourced from PubChem (CID 167212933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).