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

C32H35ClFN3O4 — CID 170234896

IUPACN-[(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CCCC(C)(C)C)CC3
InChIInChI=1S/C32H35ClFN3O4/c1-5-32(41)19-13-23-29-18(15-37(23)30(40)16(19)9-11-24(32)38)27-21(35-25(39)7-6-12-31(2,3)4)10-8-17-26(27)22(36-29)14-20(34)28(17)33/h13-14,21,41H,5-12,15H2,1-4H3,(H,35,39)/t21-,32-/m0/s1
InChIKeyUFSAGTGCOWEKGM-MNAQKMTRSA-N
MW580.10 g/mol
LogP5.65
Rot. Bonds5

About 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

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 (PubChem CID 170234896) has the molecular formula C32H35ClFN3O4 and a molecular weight of 580.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170234896
Molecular FormulaC32H35ClFN3O4
Molecular Weight580.10 g/mol
Exact Mass579.23
IUPAC NameN-[(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
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CCCC(C)(C)C)CC3
InChIInChI=1S/C32H35ClFN3O4/c1-5-32(41)19-13-23-29-18(15-37(23)30(40)16(19)9-11-24(32)38)27-21(35-25(39)7-6-12-31(2,3)4)10-8-17-26(27)22(36-29)14-20(34)28(17)33/h13-14,21,41H,5-12,15H2,1-4H3,(H,35,39)/t21-,32-/m0/s1
InChIKeyUFSAGTGCOWEKGM-MNAQKMTRSA-N
XLogP5.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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,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
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,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,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
(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
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-[2-[[(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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide
CID 177356856
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CCCC(C)(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is UFSAGTGCOWEKGM-MNAQKMTRSA-N. The full InChI is InChI=1S/C32H35ClFN3O4/c1-5-32(41)19-13-23-29-18(15-37(23)30(40)16(19)9-11-24(32)38)27-21(35-25(39)7-6-12-31(2,3)4)10-8-17-26(27)22(36-29)14-20(34)28(17)33/h13-14,21,41H,5-12,15H2,1-4H3,(H,35,39)/t21-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.10 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170234896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).