(2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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

C57H73F3N10O8S — CID 167212967

About (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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

(2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 167212967) has the molecular formula C57H73F3N10O8S and a molecular weight of 1115.33 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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: (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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: 167212967
• Molecular Formula: C57H73F3N10O8S
• Molecular Weight: 1115.33 g/mol
• Exact Mass: 1114.53
• IUPAC Name: (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@H]4[C@@H](C5CC5)N4CC(=O)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H73F3N10O8S/c1-33(76-6)46-37(13-9-19-61-46)49-39-25-55(2,3)32-77-54(75)40-14-10-20-70(64-40)52(73)41(24-44-62-42(27-79-44)36-17-18-43(38(39)23-36)69(49)31-57(58,59)60)63-51(72)48(34-11-7-8-12-34)66-21-22-78-56(28-66)29-67(30-56)53(74)50-47(35-15-16-35)68(50)26-45(71)65(4)5/h9,13,17-19,23,27,33-35,40-41,47-48,50,64H,7-8,10-12,14-16,20-22,24-26,28-32H2,1-6H3,(H,63,72)/t33-,40-,41-,47+,48-,50+,68?/m0/s1
• InChIKey: ZEZDLUBAOFNOCG-ALRUPNTDSA-N
• XLogP: 5.77
• TPSA: 183.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.33
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
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-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 167212967) is (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@H]4[C@@H](C5CC5)N4CC(=O)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 ZEZDLUBAOFNOCG-ALRUPNTDSA-N. The full InChI is InChI=1S/C57H73F3N10O8S/c1-33(76-6)46-37(13-9-19-61-46)49-39-25-55(2,3)32-77-54(75)40-14-10-20-70(64-40)52(73)41(24-44-62-42(27-79-44)36-17-18-43(38(39)23-36)69(49)31-57(58,59)60)63-51(72)48(34-11-7-8-12-34)66-21-22-78-56(28-66)29-67(30-56)53(74)50-47(35-15-16-35)68(50)26-45(71)65(4)5/h9,13,17-19,23,27,33-35,40-41,47-48,50,64H,7-8,10-12,14-16,20-22,24-26,28-32H2,1-6H3,(H,63,72)/t33-,40-,41-,47+,48-,50+,68?/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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?

(2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 1115.33 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropyl-1-[2-(dimethylamino)-2-oxoethyl]aziridine-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 167212967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).