(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C55H70N6O9 — CID 174286926

About (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 174286926) has the molecular formula C55H70N6O9 and a molecular weight of 959.20 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 174286926
• Molecular Formula: C55H70N6O9
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.52
• IUPAC Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@]2(C)Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCOCC2)C1
• InChI: InChI=1S/C55H70N6O9/c1-8-47(63)59-23-18-39(33-59)51(65)58(6)48(37-20-25-69-26-21-37)50(64)56-55(5)31-35-27-40(29-41(62)28-35)38-16-17-46-43(30-38)44(49(60(46)9-2)42-14-11-10-13-36(42)19-24-68-7)32-54(3,4)34-70-52(66)45-15-12-22-61(57-45)53(55)67/h8,10-11,13-14,16-17,27-30,37,39,45,48,57,62H,1,9,12,15,18-26,31-34H2,2-7H3,(H,56,64)/t39-,45-,48-,55-/m0/s1
• InChIKey: JMVQNLYZAQCAIF-FSMRGZJESA-N
• XLogP: 6.22
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 174286926) is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@]2(C)Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCOCC2)C1.

What is the InChIKey of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is JMVQNLYZAQCAIF-FSMRGZJESA-N. The full InChI is InChI=1S/C55H70N6O9/c1-8-47(63)59-23-18-39(33-59)51(65)58(6)48(37-20-25-69-26-21-37)50(64)56-55(5)31-35-27-40(29-41(62)28-35)38-16-17-46-43(30-38)44(49(60(46)9-2)42-14-11-10-13-36(42)19-24-68-7)32-54(3,4)34-70-52(66)45-15-12-22-61(57-45)53(55)67/h8,10-11,13-14,16-17,27-30,37,39,45,48,57,62H,1,9,12,15,18-26,31-34H2,2-7H3,(H,56,64)/t39-,45-,48-,55-/m0/s1.

What are the key properties of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 959.20 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-8,18,18-trimethyl-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]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174286926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).