N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide

C31H34FN3O5 — CID 170234922

IUPACN-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)c3c1c2[C@@H](NC(=O)CC(C)(C)C)CC3
InChIInChI=1S/C31H34FN3O5/c1-6-31(39)18-11-22-27-17(14-35(22)29(38)15(18)8-10-23(31)36)26-20(33-24(37)13-30(2,3)4)9-7-16-25(26)21(34-27)12-19(32)28(16)40-5/h11-12,20,39H,6-10,13-14H2,1-5H3,(H,33,37)/t20-,31-/m0/s1
InChIKeyRMFROBCOKUYTRM-GEFUHLBYSA-N
MW547.63 g/mol
LogP4.23
Rot. Bonds4

About N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide (PubChem CID 170234922) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide
PubChem CID170234922
Molecular FormulaC31H34FN3O5
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC NameN-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)c3c1c2[C@@H](NC(=O)CC(C)(C)C)CC3
InChIInChI=1S/C31H34FN3O5/c1-6-31(39)18-11-22-27-17(14-35(22)29(38)15(18)8-10-23(31)36)26-20(33-24(37)13-30(2,3)4)9-7-16-25(26)21(34-27)12-19(32)28(16)40-5/h11-12,20,39H,6-10,13-14H2,1-5H3,(H,33,37)/t20-,31-/m0/s1
InChIKeyRMFROBCOKUYTRM-GEFUHLBYSA-N
XLogP4.23
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[(10S,23R)-19-bromo-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide
CID 170234908
N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5,5-dimethylhexanamide
CID 170234896
(2R)-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxypropanamide
CID 170234798
(2S)-N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2,3,3-trimethyl-2-(trifluoromethyl)butanamide
CID 170234903
N-[(10S,23R)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-propoxyacetamide
CID 170234790
3-amino-N-[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propanamide
CID 126589603
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]hexanamide
CID 170179827
N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-hydroxybutanamide
CID 169038099
[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]carbamic acid
CID 118321516
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-hydroxy-3-oxobutanamide
CID 163231001
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
CID 12067229
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-[2-(hydroxyamino)ethoxy]acetamide
CID 118407877

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide (CID 170234922) is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)c3c1c2[C@@H](NC(=O)CC(C)(C)C)CC3.
What is the InChIKey of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide?
The InChIKey is RMFROBCOKUYTRM-GEFUHLBYSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-6-31(39)18-11-22-27-17(14-35(22)29(38)15(18)8-10-23(31)36)26-20(33-24(37)13-30(2,3)4)9-7-16-25(26)21(34-27)12-19(32)28(16)40-5/h11-12,20,39H,6-10,13-14H2,1-5H3,(H,33,37)/t20-,31-/m0/s1.
What are the key properties of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide?
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide has a molecular weight of 547.63 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methoxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 170234922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).