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

C30H31BrFN3O4 — CID 170234908

IUPACN-[(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Br)c3c1c2[C@H](NC(=O)CC(C)(C)C)CC3
InChIInChI=1S/C30H31BrFN3O4/c1-5-30(39)17-10-21-27-16(13-35(21)28(38)14(17)7-9-22(30)36)25-19(33-23(37)12-29(2,3)4)8-6-15-24(25)20(34-27)11-18(32)26(15)31/h10-11,19,39H,5-9,12-13H2,1-4H3,(H,33,37)/t19-,30+/m1/s1
InChIKeyMZRIJKAZURSHOY-QTEAWJPNSA-N
MW596.50 g/mol
LogP4.98
Rot. Bonds3

About 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

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 (PubChem CID 170234908) has the molecular formula C30H31BrFN3O4 and a molecular weight of 596.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170234908
Molecular FormulaC30H31BrFN3O4
Molecular Weight596.50 g/mol
Exact Mass595.15
IUPAC NameN-[(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Br)c3c1c2[C@H](NC(=O)CC(C)(C)C)CC3
InChIInChI=1S/C30H31BrFN3O4/c1-5-30(39)17-10-21-27-16(13-35(21)28(38)14(17)7-9-22(30)36)25-19(33-23(37)12-29(2,3)4)8-6-15-24(25)20(34-27)11-18(32)26(15)31/h10-11,19,39H,5-9,12-13H2,1-4H3,(H,33,37)/t19-,30+/m1/s1
InChIKeyMZRIJKAZURSHOY-QTEAWJPNSA-N
XLogP4.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(3S)-N-[(10S,23S)-19-bromo-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]-3,4,4-trimethylpentanamide
CID 170236344
(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
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Br)c3c1c2[C@H](NC(=O)CC(C)(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is MZRIJKAZURSHOY-QTEAWJPNSA-N. The full InChI is InChI=1S/C30H31BrFN3O4/c1-5-30(39)17-10-21-27-16(13-35(21)28(38)14(17)7-9-22(30)36)25-19(33-23(37)12-29(2,3)4)8-6-15-24(25)20(34-27)11-18(32)26(15)31/h10-11,19,39H,5-9,12-13H2,1-4H3,(H,33,37)/t19-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).