(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide

C42H42FN7O11S — CID 140771598

IUPAC(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CC=S(=O)=O)CC3
InChIInChI=1S/C42H42FN7O11S/c1-3-42(58)26-14-31-38-24(19-50(31)40(56)25(26)20-61-41(42)57)37-28(10-9-23-21(2)27(43)15-29(49-38)36(23)37)47-35(54)18-46-39(55)30(13-22-7-5-4-6-8-22)48-34(53)17-45-33(52)16-44-32(51)11-12-62(59)60/h4-8,12,14-15,28,30,58H,3,9-11,13,16-20H2,1-2H3,(H,44,51)(H,45,52)(H,46,55)(H,47,54)(H,48,53)/t28-,30-,42-/m0/s1
InChIKeyNHQFWYIGUYVSHX-DYZPQLJASA-N
MW871.90 g/mol
LogP-0.22
Rot. Bonds14

About (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide

(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide (PubChem CID 140771598) has the molecular formula C42H42FN7O11S and a molecular weight of 871.90 g/mol. Its IUPAC name is (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide
PubChem CID140771598
Molecular FormulaC42H42FN7O11S
Molecular Weight871.90 g/mol
Exact Mass871.26
IUPAC Name(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CC=S(=O)=O)CC3
InChIInChI=1S/C42H42FN7O11S/c1-3-42(58)26-14-31-38-24(19-50(31)40(56)25(26)20-61-41(42)57)37-28(10-9-23-21(2)27(43)15-29(49-38)36(23)37)47-35(54)18-46-39(55)30(13-22-7-5-4-6-8-22)48-34(53)17-45-33(52)16-44-32(51)11-12-62(59)60/h4-8,12,14-15,28,30,58H,3,9-11,13,16-20H2,1-2H3,(H,44,51)(H,45,52)(H,46,55)(H,47,54)(H,48,53)/t28-,30-,42-/m0/s1
InChIKeyNHQFWYIGUYVSHX-DYZPQLJASA-N
XLogP-0.22
TPSA261.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.90
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[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-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 118558287
tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[2-[[1-[[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126512237
4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-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]butanamide
CID 166863377
tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126512181
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[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]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 166119395
(3S)-3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512084
(2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-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]-3-phenylpropanamide
CID 174357318
(2S)-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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide
CID 174356858
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[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-oxoethyl]-methylamino]ethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 126512248
(2S)-7-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 134342768
N-[2-[[2-[[(2S)-1-[[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(methylamino)hexanamide
CID 174360760
(3S)-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide (CID 140771598) is (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CC=S(=O)=O)CC3.
What is the InChIKey of (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide?
The InChIKey is NHQFWYIGUYVSHX-DYZPQLJASA-N. The full InChI is InChI=1S/C42H42FN7O11S/c1-3-42(58)26-14-31-38-24(19-50(31)40(56)25(26)20-61-41(42)57)37-28(10-9-23-21(2)27(43)15-29(49-38)36(23)37)47-35(54)18-46-39(55)30(13-22-7-5-4-6-8-22)48-34(53)17-45-33(52)16-44-32(51)11-12-62(59)60/h4-8,12,14-15,28,30,58H,3,9-11,13,16-20H2,1-2H3,(H,44,51)(H,45,52)(H,46,55)(H,47,54)(H,48,53)/t28-,30-,42-/m0/s1.
What are the key properties of (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide?
(2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide has a molecular weight of 871.90 g/mol, XLogP of -0.22, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[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]-3-phenyl-2-[[2-[[2-(3-sulfonylpropanoylamino)acetyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 140771598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).