(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

C27H25ClFN3O5 — CID 170234798

IUPAC(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)[C@@H](C)O)CC3
InChIInChI=1S/C27H25ClFN3O5/c1-3-27(37)15-8-19-24-14(10-32(19)26(36)12(15)5-7-20(27)34)22-17(31-25(35)11(2)33)6-4-13-21(22)18(30-24)9-16(29)23(13)28/h8-9,11,17,33,37H,3-7,10H2,1-2H3,(H,31,35)/t11-,17+,27+/m1/s1
InChIKeyIFRIQMHTZPLUAS-XQBGUHMJSA-N
MW525.96 g/mol
LogP2.81
Rot. Bonds3

About (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

(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 (PubChem CID 170234798) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170234798
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)[C@@H](C)O)CC3
InChIInChI=1S/C27H25ClFN3O5/c1-3-27(37)15-8-19-24-14(10-32(19)26(36)12(15)5-7-20(27)34)22-17(31-25(35)11(2)33)6-4-13-21(22)18(30-24)9-16(29)23(13)28/h8-9,11,17,33,37H,3-7,10H2,1-2H3,(H,31,35)/t11-,17+,27+/m1/s1
InChIKeyIFRIQMHTZPLUAS-XQBGUHMJSA-N
XLogP2.81
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
(2S)-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]-3,3,3-trifluoro-2-hydroxypropanamide
CID 169038172
N-[(10S)-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-hydroxybut-3-enamide
CID 171574513
(2S)-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]-2-hydroxybut-3-enamide
CID 171574499
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)-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)-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-dihydroxyacetamide
CID 163483841
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
(2S)-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]-3,3,3-trifluoro-2-methylpropanamide
CID 170093355
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
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]-3-hydroxy-2-methylpropanamide
CID 170975499

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)[C@@H](C)O)CC3.
What is the InChIKey of (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?
The InChIKey is IFRIQMHTZPLUAS-XQBGUHMJSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-3-27(37)15-8-19-24-14(10-32(19)26(36)12(15)5-7-20(27)34)22-17(31-25(35)11(2)33)6-4-13-21(22)18(30-24)9-16(29)23(13)28/h8-9,11,17,33,37H,3-7,10H2,1-2H3,(H,31,35)/t11-,17+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.96 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170234798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).