(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide

C51H66N8O8 — CID 161094806

About (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide

(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide (PubChem CID 161094806) has the molecular formula C51H66N8O8 and a molecular weight of 919.14 g/mol. Its IUPAC name is (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide
• PubChem CID: 161094806
• Molecular Formula: C51H66N8O8
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.50
• IUPAC Name: (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H]3NC(=O)CN[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H66N8O8/c1-9-58-41-17-14-31-24-36(41)37(46(58)34-12-10-18-52-43(34)29(4)66-8)25-51(5,6)27-67-50(65)39-13-11-19-59(56-39)49(64)40(22-30-20-32(31)23-33(60)21-30)55-47(62)45(28(2)3)57(7)48(63)35-15-16-38-44(35)53-26-42(61)54-38/h10,12,14,17-18,20-21,23-24,28-29,35,38-40,44-45,53,56,60H,9,11,13,15-16,19,22,25-27H2,1-8H3,(H,54,61)(H,55,62)/t29-,35-,38+,39-,40-,44-,45-/m0/s1
• InChIKey: UHQODYQFTDAQOY-PFKZKECKSA-N
• XLogP: 4.80
• TPSA: 196.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?

The IUPAC name of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide (CID 161094806) is (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide.

What is the SMILES notation for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?

The canonical SMILES for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CC[C@H]3NC(=O)CN[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?

The InChIKey is UHQODYQFTDAQOY-PFKZKECKSA-N. The full InChI is InChI=1S/C51H66N8O8/c1-9-58-41-17-14-31-24-36(41)37(46(58)34-12-10-18-52-43(34)29(4)66-8)25-51(5,6)27-67-50(65)39-13-11-19-59(56-39)49(64)40(22-30-20-32(31)23-33(60)21-30)55-47(62)45(28(2)3)57(7)48(63)35-15-16-38-44(35)53-26-42(61)54-38/h10,12,14,17-18,20-21,23-24,28-29,35,38-40,44-45,53,56,60H,9,11,13,15-16,19,22,25-27H2,1-8H3,(H,54,61)(H,55,62)/t29-,35-,38+,39-,40-,44-,45-/m0/s1.

What are the key properties of (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide?

(4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide has a molecular weight of 919.14 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7S,7aS)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine-7-carboxamide is sourced from PubChem (CID 161094806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).