(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 156736698

IUPAC(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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)-c3ccc4c(c3)c(c(-c3c(F)cccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C52H65FN6O8/c1-9-44(61)57-21-18-35(29-57)49(63)56(7)46(31(3)4)48(62)54-42-25-32-23-36(26-37(60)24-32)34-16-17-43-38(27-34)39(47(58(43)10-2)45-33(19-22-66-8)13-11-14-40(45)53)28-52(5,6)30-67-51(65)41-15-12-20-59(55-41)50(42)64/h9,11,13-14,16-17,23-24,26-27,31,35,41-42,46,55,60H,1,10,12,15,18-22,25,28-30H2,2-8H3,(H,54,62)/t35-,41-,42-,46-/m0/s1
InChIKeyVTNLYAFWNNMVSY-FMGRFAOQSA-N
MW921.12 g/mol
LogP6.19
Rot. Bonds11

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 156736698) 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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 CID156736698
Molecular FormulaC52H65FN6O8
Molecular Weight921.12 g/mol
Exact Mass920.48
IUPAC Name(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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)-c3ccc4c(c3)c(c(-c3c(F)cccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C52H65FN6O8/c1-9-44(61)57-21-18-35(29-57)49(63)56(7)46(31(3)4)48(62)54-42-25-32-23-36(26-37(60)24-32)34-16-17-43-38(27-34)39(47(58(43)10-2)45-33(19-22-66-8)13-11-14-40(45)53)28-52(5,6)30-67-51(65)41-15-12-20-59(55-41)50(42)64/h9,11,13-14,16-17,23-24,26-27,31,35,41-42,46,55,60H,1,10,12,15,18-22,25,28-30H2,2-8H3,(H,54,62)/t35-,41-,42-,46-/m0/s1
InChIKeyVTNLYAFWNNMVSY-FMGRFAOQSA-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 156736698) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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)-c3ccc4c(c3)c(c(-c3c(F)cccc3CCOC)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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 VTNLYAFWNNMVSY-FMGRFAOQSA-N. The full InChI is InChI=1S/C52H65FN6O8/c1-9-44(61)57-21-18-35(29-57)49(63)56(7)46(31(3)4)48(62)54-42-25-32-23-36(26-37(60)24-32)34-16-17-43-38(27-34)39(47(58(43)10-2)45-33(19-22-66-8)13-11-14-40(45)53)28-52(5,6)30-67-51(65)41-15-12-20-59(55-41)50(42)64/h9,11,13-14,16-17,23-24,26-27,31,35,41-42,46,55,60H,1,10,12,15,18-22,25,28-30H2,2-8H3,(H,54,62)/t35-,41-,42-,46-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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-21-[2-fluoro-6-(2-methoxyethyl)phenyl]-4-hydroxy-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 156736698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).