(3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide

C52H65N7O9 — CID 168983085

About (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 168983085) has the molecular formula C52H65N7O9 and a molecular weight of 932.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 168983085
• Molecular Formula: C52H65N7O9
• Molecular Weight: 932.13 g/mol
• Exact Mass: 931.48
• IUPAC Name: (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCOC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H65N7O9/c1-9-58-44-17-16-34-27-39(44)40(47(58)38-13-10-19-53-43(38)30-67-8)28-52(4,5)31-68-51(65)41-14-11-20-59(55-41)50(64)42(25-33-23-36(34)26-37(60)24-33)54-48(62)46(32(2)3)56(6)49(63)35-18-21-57(29-35)45(61)15-12-22-66-7/h10,13,16-17,19,23-24,26-27,32,35,41-42,46,55,60H,9,11,14,18,20-22,25,28-31H2,1-8H3,(H,54,62)/t35-,41-,42?,46-/m0/s1
• InChIKey: ANWHHLTYINXDLY-COPDAEIZSA-N
• XLogP: 4.87
• TPSA: 184.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide (CID 168983085) is (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide is CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCOC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide?

The InChIKey is ANWHHLTYINXDLY-COPDAEIZSA-N. The full InChI is InChI=1S/C52H65N7O9/c1-9-58-44-17-16-34-27-39(44)40(47(58)38-13-10-19-53-43(38)30-67-8)28-52(4,5)31-68-51(65)41-14-11-20-59(55-41)50(64)42(25-33-23-36(34)26-37(60)24-33)54-48(62)46(32(2)3)56(6)49(63)35-18-21-57(29-35)45(61)15-12-22-66-7/h10,13,16-17,19,23-24,26-27,32,35,41-42,46,55,60H,9,11,14,18,20-22,25,28-31H2,1-8H3,(H,54,62)/t35-,41-,42?,46-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 932.13 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(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]-1-(4-methoxybut-2-ynoyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168983085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).