(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide

C52H65FN6O8 — CID 161263783

IUPAC(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3cc(F)c4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C52H65FN6O8/c1-9-44(61)57-20-17-34(29-57)49(63)56(7)45(31(3)4)48(62)54-43-24-32-22-35(25-37(60)23-32)36-26-39-40(28-52(5,6)30-67-51(65)42-16-13-19-59(55-42)50(43)64)46(58(10-2)47(39)41(53)27-36)38-15-12-11-14-33(38)18-21-66-8/h9,11-12,14-15,22-23,25-27,31,34,42-43,45,55,60H,1,10,13,16-21,24,28-30H2,2-8H3,(H,54,62)/t34-,42-,43-,45-/m0/s1
InChIKeyRUEMCCRMOOFKJS-BJJNIUKDSA-N
MW921.12 g/mol
LogP6.19
Rot. Bonds11

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 161263783) has the molecular formula C52H65FN6O8 and a molecular weight of 921.12 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID161263783
Molecular FormulaC52H65FN6O8
Molecular Weight921.12 g/mol
Exact Mass920.48
IUPAC Name(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3cc(F)c4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C52H65FN6O8/c1-9-44(61)57-20-17-34(29-57)49(63)56(7)45(31(3)4)48(62)54-43-24-32-22-35(25-37(60)23-32)36-26-39-40(28-52(5,6)30-67-51(65)42-16-13-19-59(55-42)50(43)64)46(58(10-2)47(39)41(53)27-36)38-15-12-11-14-33(38)18-21-66-8/h9,11-12,14-15,22-23,25-27,31,34,42-43,45,55,60H,1,10,13,16-21,24,28-30H2,2-8H3,(H,54,62)/t34-,42-,43-,45-/m0/s1
InChIKeyRUEMCCRMOOFKJS-BJJNIUKDSA-N
XLogP6.19
TPSA162.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.12
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide (CID 161263783) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3cc(F)c4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.
What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is RUEMCCRMOOFKJS-BJJNIUKDSA-N. The full InChI is InChI=1S/C52H65FN6O8/c1-9-44(61)57-20-17-34(29-57)49(63)56(7)45(31(3)4)48(62)54-43-24-32-22-35(25-37(60)23-32)36-26-39-40(28-52(5,6)30-67-51(65)42-16-13-19-59(55-42)50(43)64)46(58(10-2)47(39)41(53)27-36)38-15-12-11-14-33(38)18-21-66-8/h9,11-12,14-15,22-23,25-27,31,34,42-43,45,55,60H,1,10,13,16-21,24,28-30H2,2-8H3,(H,54,62)/t34-,42-,43-,45-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 921.12 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-24-fluoro-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 161263783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).