(2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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

C54H69F3N10O7S — CID 167712044

About (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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 167712044) has the molecular formula C54H69F3N10O7S and a molecular weight of 1059.27 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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: 167712044
• Molecular Formula: C54H69F3N10O7S
• Molecular Weight: 1059.27 g/mol
• Exact Mass: 1058.50
• IUPAC Name: (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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)N1CCOC3(CN(C(=O)[C@H]4CN4CC(=O)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H69F3N10O7S/c1-32(2)45-35(13-9-17-58-45)47-37-23-52(3,4)31-73-51(72)38-14-10-18-67(61-38)49(70)39(22-43-59-40(26-75-43)34-15-16-41(36(37)21-34)66(47)30-54(55,56)57)60-48(69)46(33-11-7-8-12-33)63-19-20-74-53(27-63)28-65(29-53)50(71)42-24-64(42)25-44(68)62(5)6/h9,13,15-17,21,26,32-33,38-39,42,46,61H,7-8,10-12,14,18-20,22-25,27-31H2,1-6H3,(H,60,69)/t38-,39-,42+,46-,64?/m0/s1
• InChIKey: ZZGZSPPTDYDXHO-LAYHOWODSA-N
• XLogP: 5.41
• TPSA: 174.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.27
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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 167712044) is (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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)N1CCOC3(CN(C(=O)[C@H]4CN4CC(=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)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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 ZZGZSPPTDYDXHO-LAYHOWODSA-N. The full InChI is InChI=1S/C54H69F3N10O7S/c1-32(2)45-35(13-9-17-58-45)47-37-23-52(3,4)31-73-51(72)38-14-10-18-67(61-38)49(70)39(22-43-59-40(26-75-43)34-15-16-41(36(37)21-34)66(47)30-54(55,56)57)60-48(69)46(33-11-7-8-12-33)63-19-20-74-53(27-63)28-65(29-53)50(71)42-24-64(42)25-44(68)62(5)6/h9,13,15-17,21,26,32-33,38-39,42,46,61H,7-8,10-12,14,18-20,22-25,27-31H2,1-6H3,(H,60,69)/t38-,39-,42+,46-,64?/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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 1059.27 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-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 167712044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).