(2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide

C60H86F3N11O8 — CID 167212431

About (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide

(2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide (PubChem CID 167212431) has the molecular formula C60H86F3N11O8 and a molecular weight of 1146.41 g/mol. Its IUPAC name is (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide
• PubChem CID: 167212431
• Molecular Formula: C60H86F3N11O8
• Molecular Weight: 1146.41 g/mol
• Exact Mass: 1145.66
• IUPAC Name: (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide
• SMILES: CO[C@@H](C)C1=C(c2c3c4cc(ccc4n2CC(F)(F)F)N2CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N4CC[C@]5(CCN(C(=O)[C@@H]6N[C@@H]6C6CC6)C5)C4)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C3)C2)CC(N2CCN3CCOC[C@@H]3C2)C=N1
• InChI: InChI=1S/C60H86F3N11O8/c1-36(2)52(71-16-13-59(32-71)14-17-72(33-59)56(77)51-50(66-51)38-9-10-38)54(75)65-47-26-42-30-70(21-23-81-42)39-11-12-48-43(24-39)45(27-58(4,5)35-82-57(78)46-8-7-15-74(67-46)55(47)76)53(73(48)34-60(61,62)63)44-25-40(28-64-49(44)37(3)79-6)69-19-18-68-20-22-80-31-41(68)29-69/h11-12,24,28,36-38,40-42,46-47,50-52,66-67H,7-10,13-23,25-27,29-35H2,1-6H3,(H,65,75)/t37-,40?,41-,42-,46-,47-,50+,51+,52-,59-/m0/s1
• InChIKey: HJPJGADMULZZKA-QUVWARGTSA-N
• XLogP: 4.21
• TPSA: 187.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.41
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide (CID 167212431) is (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide is CO[C@@H](C)C1=C(c2c3c4cc(ccc4n2CC(F)(F)F)N2CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N4CC[C@]5(CCN(C(=O)[C@@H]6N[C@@H]6C6CC6)C5)C4)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C3)C2)CC(N2CCN3CCOC[C@@H]3C2)C=N1.

What is the InChIKey of (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The InChIKey is HJPJGADMULZZKA-QUVWARGTSA-N. The full InChI is InChI=1S/C60H86F3N11O8/c1-36(2)52(71-16-13-59(32-71)14-17-72(33-59)56(77)51-50(66-51)38-9-10-38)54(75)65-47-26-42-30-70(21-23-81-42)39-11-12-48-43(24-39)45(27-58(4,5)35-82-57(78)46-8-7-15-74(67-46)55(47)76)53(73(48)34-60(61,62)63)44-25-40(28-64-49(44)37(3)79-6)69-19-18-68-20-22-80-31-41(68)29-69/h11-12,24,28,36-38,40-42,46-47,50-52,66-67H,7-10,13-23,25-27,29-35H2,1-6H3,(H,65,75)/t37-,40?,41-,42-,46-,47-,50+,51+,52-,59-/m0/s1.

What are the key properties of (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

(2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide has a molecular weight of 1146.41 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(6S,8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide is sourced from PubChem (CID 167212431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).