(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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

C62H82F3N11O6S — CID 169070032

About (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 169070032) has the molecular formula C62H82F3N11O6S and a molecular weight of 1171.50 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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: 169070032
• Molecular Formula: C62H82F3N11O6S
• Molecular Weight: 1171.50 g/mol
• Exact Mass: 1170.64
• IUPAC Name: (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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: [2H]C1([2H])C([2H])([2H])C1([2H])N1CCN(c2cnc([C@H](C)OC)c(-c3c4c5cc(ccc5n3CC(F)(F)F)-c3csc(n3)C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]5(CCN(C(=O)[C@H]6[C@@H](C7CC7)N6C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)c2)CC1
• InChI: InChI=1S/C62H82F3N11O6S/c1-37(81-5)51-44(28-42(31-66-51)72-25-23-71(24-26-72)41-15-16-41)54-45-30-60(2,3)36-82-59(80)46-11-8-20-76(69-46)57(78)47(29-50-67-48(32-83-50)40-14-17-49(43(45)27-40)75(54)35-62(63,64)65)68-56(77)53(38-9-6-7-10-38)73-21-18-61(33-73)19-22-74(34-61)58(79)55-52(70(55)4)39-12-13-39/h14,17,27-28,31-32,37-39,41,46-47,52-53,55,69H,6-13,15-16,18-26,29-30,33-36H2,1-5H3,(H,68,77)/t37-,46-,47-,52+,53-,55+,61-,70?/m0/s1/i15D2,16D2,41D
• InChIKey: CVWQOMXMIKJCFU-BJTYKMGOSA-N
• XLogP: 7.61
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.50
LogP ≤ 5	7.61
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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 169070032) is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 [2H]C1([2H])C([2H])([2H])C1([2H])N1CCN(c2cnc([C@H](C)OC)c(-c3c4c5cc(ccc5n3CC(F)(F)F)-c3csc(n3)C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]5(CCN(C(=O)[C@H]6[C@@H](C7CC7)N6C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)c2)CC1.

What is the InChIKey of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 CVWQOMXMIKJCFU-BJTYKMGOSA-N. The full InChI is InChI=1S/C62H82F3N11O6S/c1-37(81-5)51-44(28-42(31-66-51)72-25-23-71(24-26-72)41-15-16-41)54-45-30-60(2,3)36-82-59(80)46-11-8-20-76(69-46)57(78)47(29-50-67-48(32-83-50)40-14-17-49(43(45)27-40)75(54)35-62(63,64)65)68-56(77)53(38-9-6-7-10-38)73-21-18-61(33-73)19-22-74(34-61)58(79)55-52(70(55)4)39-12-13-39/h14,17,27-28,31-32,37-39,41,46-47,52-53,55,69H,6-13,15-16,18-26,29-30,33-36H2,1-5H3,(H,68,77)/t37-,46-,47-,52+,53-,55+,61-,70?/m0/s1/i15D2,16D2,41D.

What are the key properties of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 1171.50 g/mol, XLogP of 7.61, 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-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(1,2,2,3,3-pentadeuteriocyclopropyl)piperazin-1-yl]-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 169070032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).