(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide

C55H74N8O8 — CID 168983508

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide (PubChem CID 168983508) has the molecular formula C55H74N8O8 and a molecular weight of 975.24 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide
• PubChem CID: 168983508
• Molecular Formula: C55H74N8O8
• Molecular Weight: 975.24 g/mol
• Exact Mass: 974.56
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)CC[C@H]3CCCN3C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H74N8O8/c1-9-62-47-18-16-36-29-42(47)43(50(62)41-14-10-21-56-46(41)32-70-8)30-55(4,5)33-71-54(69)44-15-12-23-63(58-44)53(68)45(27-35-25-38(36)28-40(64)26-35)57-51(66)49(34(2)3)60(7)52(67)37-20-24-61(31-37)48(65)19-17-39-13-11-22-59(39)6/h10,14,16,18,21,25-26,28-29,34,37,39,44-45,49,58,64H,9,11-13,15,17,19-20,22-24,27,30-33H2,1-8H3,(H,57,66)/t37-,39+,44-,45-,49-/m0/s1
• InChIKey: BDWMTEAPBCOJMC-VSKFHILQSA-N
• XLogP: 6.10
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.24
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide (CID 168983508) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide is CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)CC[C@H]3CCCN3C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide?

The InChIKey is BDWMTEAPBCOJMC-VSKFHILQSA-N. The full InChI is InChI=1S/C55H74N8O8/c1-9-62-47-18-16-36-29-42(47)43(50(62)41-14-10-21-56-46(41)32-70-8)30-55(4,5)33-71-54(69)44-15-12-23-63(58-44)53(68)45(27-35-25-38(36)28-40(64)26-35)57-51(66)49(34(2)3)60(7)52(67)37-20-24-61(31-37)48(65)19-17-39-13-11-22-59(39)6/h10,14,16,18,21,25-26,28-29,34,37,39,44-45,49,58,64H,9,11-13,15,17,19-20,22-24,27,30-33H2,1-8H3,(H,57,66)/t37-,39+,44-,45-,49-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide has a molecular weight of 975.24 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-1-[3-[(2R)-1-methylpyrrolidin-2-yl]propanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 168983508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).