(2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

C61H79F3N10O6 — CID 167641667

About (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

(2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (PubChem CID 167641667) has the molecular formula C61H79F3N10O6 and a molecular weight of 1105.36 g/mol. Its IUPAC name is (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• PubChem CID: 167641667
• Molecular Formula: C61H79F3N10O6
• Molecular Weight: 1105.36 g/mol
• Exact Mass: 1104.61
• IUPAC Name: (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• SMILES: CC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CCOC3(CN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H79F3N10O6/c1-36(2)50-45(28-43(30-65-50)70-21-19-69(20-22-70)42-15-16-42)54-46-29-59(5,6)35-79-58(78)47-11-8-18-74(68-47)56(76)48(26-38-9-7-10-40(25-38)41-14-17-49(44(46)27-41)73(54)34-61(62,63)64)66-55(75)53(37(3)4)71-23-24-80-60(31-71)32-72(33-60)57(77)52-51(67-52)39-12-13-39/h7,9-10,14,17,25,27-28,30,36-37,39,42,47-48,51-53,67-68H,8,11-13,15-16,18-24,26,29,31-35H2,1-6H3,(H,66,75)/t47-,48-,51+,52+,53-/m0/s1
• InChIKey: PGAMOYFFSQJSAX-JZIYSBAWSA-N
• XLogP: 6.68
• TPSA: 166.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.36
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (CID 167641667) is (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is CC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CCOC3(CN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The InChIKey is PGAMOYFFSQJSAX-JZIYSBAWSA-N. The full InChI is InChI=1S/C61H79F3N10O6/c1-36(2)50-45(28-43(30-65-50)70-21-19-69(20-22-70)42-15-16-42)54-46-29-59(5,6)35-79-58(78)47-11-8-18-74(68-47)56(76)48(26-38-9-7-10-40(25-38)41-14-17-49(44(46)27-41)73(54)34-61(62,63)64)66-55(75)53(37(3)4)71-23-24-80-60(31-71)32-72(33-60)57(77)52-51(67-52)39-12-13-39/h7,9-10,14,17,25,27-28,30,36-37,39,42,47-48,51-53,67-68H,8,11-13,15-16,18-24,26,29,31-35H2,1-6H3,(H,66,75)/t47-,48-,51+,52+,53-/m0/s1.

What are the key properties of (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

(2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide has a molecular weight of 1105.36 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 167641667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).