2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide

C53H66F3N9O7S — CID 167212972

About 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide

2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide (PubChem CID 167212972) has the molecular formula C53H66F3N9O7S and a molecular weight of 1030.23 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide
• PubChem CID: 167212972
• Molecular Formula: C53H66F3N9O7S
• Molecular Weight: 1030.23 g/mol
• Exact Mass: 1029.48
• IUPAC Name: 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)N1CCOC3(CN(C(=O)[C@@H]4NC4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H66F3N9O7S/c1-30(70-4)42-34(11-7-17-57-42)46-36-23-51(2,3)29-71-50(69)37-12-8-18-65(61-37)48(67)38(22-41-58-39(24-73-41)33-15-16-40(35(36)21-33)64(46)28-53(54,55)56)59-47(66)45(32-9-5-6-10-32)62-19-20-72-52(25-62)26-63(27-52)49(68)44-43(60-44)31-13-14-31/h7,11,15-17,21,24,30-32,37-38,43-45,60-61H,5-6,8-10,12-14,18-20,22-23,25-29H2,1-4H3,(H,59,66)/t30-,37-,38-,43?,44+,45?/m0/s1
• InChIKey: WMPBTPSEYMMTSZ-HZULNXFGSA-N
• XLogP: 5.97
• TPSA: 182.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.23
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The IUPAC name of 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide (CID 167212972) is 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide.

What is the SMILES notation for 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The canonical SMILES for 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)N1CCOC3(CN(C(=O)[C@@H]4NC4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The InChIKey is WMPBTPSEYMMTSZ-HZULNXFGSA-N. The full InChI is InChI=1S/C53H66F3N9O7S/c1-30(70-4)42-34(11-7-17-57-42)46-36-23-51(2,3)29-71-50(69)37-12-8-18-65(61-37)48(67)38(22-41-58-39(24-73-41)33-15-16-40(35(36)21-33)64(46)28-53(54,55)56)59-47(66)45(32-9-5-6-10-32)62-19-20-72-52(25-62)26-63(27-52)49(68)44-43(60-44)31-13-14-31/h7,11,15-17,21,24,30-32,37-38,43-45,60-61H,5-6,8-10,12-14,18-20,22-23,25-29H2,1-4H3,(H,59,66)/t30-,37-,38-,43?,44+,45?/m0/s1.

What are the key properties of 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide has a molecular weight of 1030.23 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide is sourced from PubChem (CID 167212972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).