(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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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

C55H70F3N9O5S — CID 167692182

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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 167692182) has the molecular formula C55H70F3N9O5S and a molecular weight of 1026.28 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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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: 167692182
• Molecular Formula: C55H70F3N9O5S
• Molecular Weight: 1026.28 g/mol
• Exact Mass: 1025.52
• 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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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: CC(C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H70F3N9O5S/c1-32(2)44-36(12-8-20-59-44)47-38-26-53(3,4)31-72-52(71)39-13-9-21-67(62-39)50(69)40(25-43-60-41(27-73-43)35-16-17-42(37(38)24-35)66(47)30-55(56,57)58)61-49(68)46(33-10-6-7-11-33)64-22-18-54(28-64)19-23-65(29-54)51(70)48-45(63(48)5)34-14-15-34/h8,12,16-17,20,24,27,32-34,39-40,45-46,48,62H,6-7,9-11,13-15,18-19,21-23,25-26,28-31H2,1-5H3,(H,61,68)/t39-,40-,45+,46-,48+,54-,63?/m0/s1
• InChIKey: XCOARIWXNBGVLG-WJBDFHQKSA-N
• XLogP: 7.74
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.28
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 167692182) 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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 CC(C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 XCOARIWXNBGVLG-WJBDFHQKSA-N. The full InChI is InChI=1S/C55H70F3N9O5S/c1-32(2)44-36(12-8-20-59-44)47-38-26-53(3,4)31-72-52(71)39-13-9-21-67(62-39)50(69)40(25-43-60-41(27-73-43)35-16-17-42(37(38)24-35)66(47)30-55(56,57)58)61-49(68)46(33-10-6-7-11-33)64-22-18-54(28-64)19-23-65(29-54)51(70)48-45(63(48)5)34-14-15-34/h8,12,16-17,20,24,27,32-34,39-40,45-46,48,62H,6-7,9-11,13-15,18-19,21-23,25-26,28-31H2,1-5H3,(H,61,68)/t39-,40-,45+,46-,48+,54-,63?/m0/s1.

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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 1026.28 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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)-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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 167692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).