(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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

C59H82F3N11O7 — CID 167213019

About (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 167213019) has the molecular formula C59H82F3N11O7 and a molecular weight of 1114.37 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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: 167213019
• Molecular Formula: C59H82F3N11O7
• Molecular Weight: 1114.37 g/mol
• Exact Mass: 1113.64
• IUPAC Name: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@H]5CN5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C59H82F3N11O7/c1-37(78-4)50-44(27-41(30-64-50)68-22-20-67(21-23-68)39-11-12-39)52-45-29-57(2,3)36-80-56(77)46-10-7-17-73(66-46)55(76)47(28-42-32-69(24-25-79-42)40-13-14-49(43(45)26-40)72(52)35-59(60,61)62)65-53(74)51(38-8-5-6-9-38)70-18-15-58(33-70)16-19-71(34-58)54(75)48-31-63-48/h13-14,26-27,30,37-39,42,46-48,51,63,66H,5-12,15-25,28-29,31-36H2,1-4H3,(H,65,74)/t37-,42-,46-,47-,48+,51-,58-/m0/s1
• InChIKey: AYAVSZQQQZOFRJ-WANSDBAVSA-N
• XLogP: 5.41
• TPSA: 179.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.37
LogP ≤ 5	5.41
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 (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 167213019) is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@H]5CN5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 AYAVSZQQQZOFRJ-WANSDBAVSA-N. The full InChI is InChI=1S/C59H82F3N11O7/c1-37(78-4)50-44(27-41(30-64-50)68-22-20-67(21-23-68)39-11-12-39)52-45-29-57(2,3)36-80-56(77)46-10-7-17-73(66-46)55(76)47(28-42-32-69(24-25-79-42)40-13-14-49(43(45)26-40)72(52)35-59(60,61)62)65-53(74)51(38-8-5-6-9-38)70-18-15-58(33-70)16-19-71(34-58)54(75)48-31-63-48/h13-14,26-27,30,37-39,42,46-48,51,63,66H,5-12,15-25,28-29,31-36H2,1-4H3,(H,65,74)/t37-,42-,46-,47-,48+,51-,58-/m0/s1.

What are the key properties of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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?

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 1114.37 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-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 167213019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).