[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate

C43H49FN6O8 — CID 177369331

IUPAC[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)C)C(C)C)cc1)CC3
InChIInChI=1S/C43H49FN6O8/c1-8-43(56)29-15-33-37-27(17-50(33)40(53)28(29)19-57-41(43)54)35-31(14-13-26-22(6)30(44)16-32(48-37)34(26)35)49-42(55)58-18-24-9-11-25(12-10-24)47-38(51)23(7)46-39(52)36(20(2)3)45-21(4)5/h9-12,15-16,20-21,23,31,36,45,56H,8,13-14,17-19H2,1-7H3,(H,46,52)(H,47,51)(H,49,55)/t23-,31-,36-,43-/m0/s1
InChIKeyDJCLBPSDDDRDLD-ZMBODKDGSA-N
MW796.90 g/mol
LogP4.91
Rot. Bonds11

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate

[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate (PubChem CID 177369331) has the molecular formula C43H49FN6O8 and a molecular weight of 796.90 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate
PubChem CID177369331
Molecular FormulaC43H49FN6O8
Molecular Weight796.90 g/mol
Exact Mass796.36
IUPAC Name[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)C)C(C)C)cc1)CC3
InChIInChI=1S/C43H49FN6O8/c1-8-43(56)29-15-33-37-27(17-50(33)40(53)28(29)19-57-41(43)54)35-31(14-13-26-22(6)30(44)16-32(48-37)34(26)35)49-42(55)58-18-24-9-11-25(12-10-24)47-38(51)23(7)46-39(52)36(20(2)3)45-21(4)5/h9-12,15-16,20-21,23,31,36,45,56H,8,13-14,17-19H2,1-7H3,(H,46,52)(H,47,51)(H,49,55)/t23-,31-,36-,43-/m0/s1
InChIKeyDJCLBPSDDDRDLD-ZMBODKDGSA-N
XLogP4.91
TPSA189.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate
CID 162758551
[1-[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-2-aminoethyl] 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]carbamate
CID 169179138
(4-acetamidophenyl)methyl N-[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]carbamate
CID 171608810
5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate
CID 169299332
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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]carbamate
CID 171559052
[4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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]carbamate
CID 177345620
[4-[[(2R,5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 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]carbamate
CID 167651202
(3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 177024853
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl 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]carbamate
CID 170071506
[4-[[(2R)-2-[(3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methyl-2-oxopentyl]octanoyl]amino]phenyl]methyl 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]carbamate
CID 167651203
[4-[[(2S)-6-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 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]carbamate
CID 175631797
(4-acetamidophenyl)methyl N-[2-[[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-oxoethoxy]methylamino]-2-oxoethyl]carbamate
CID 167078061

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate (CID 177369331) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)C)C(C)C)cc1)CC3.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate?
The InChIKey is DJCLBPSDDDRDLD-ZMBODKDGSA-N. The full InChI is InChI=1S/C43H49FN6O8/c1-8-43(56)29-15-33-37-27(17-50(33)40(53)28(29)19-57-41(43)54)35-31(14-13-26-22(6)30(44)16-32(48-37)34(26)35)49-42(55)58-18-24-9-11-25(12-10-24)47-38(51)23(7)46-39(52)36(20(2)3)45-21(4)5/h9-12,15-16,20-21,23,31,36,45,56H,8,13-14,17-19H2,1-7H3,(H,46,52)(H,47,51)(H,49,55)/t23-,31-,36-,43-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate?
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate has a molecular weight of 796.90 g/mol, XLogP of 4.91, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl 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]carbamate is sourced from PubChem (CID 177369331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).