4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane

C58H65FN8O13S — CID 170751923

IUPAC4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)COC(=O)C2O
InChIInChI=1S/C56H59FN8O13S.C2H6/c1-30-34-15-16-56(2,49-36-26-64-41(50(36)63-39(48(34)49)21-38(30)57)20-35-37(53(64)73)27-78-55(75)51(35)71)28-76-17-18-77-29-61-45(68)24-60-52(72)40(19-32-7-4-3-5-8-32)62-46(69)25-59-44(67)23-58-43(66)10-6-9-31-11-13-33(14-12-31)65-47(70)22-42(79)54(65)74;1-2/h3-5,7-8,11-14,20-21,40,42,51,71,79H,6,9-10,15-19,22-29H2,1-2H3,(H,58,66)(H,59,67)(H,60,72)(H,61,68)(H,62,69);1-2H3/t40?,42?,51?,56-;/m0./s1
InChIKeyKTCTUSNSHKSPAQ-DXKOTGBMSA-N
MW1133.27 g/mol
LogP2.96
Rot. Bonds22

About 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane

4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane (PubChem CID 170751923) has the molecular formula C58H65FN8O13S and a molecular weight of 1133.27 g/mol. Its IUPAC name is 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane.

Molecular Properties

Compound Name4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane
PubChem CID170751923
Molecular FormulaC58H65FN8O13S
Molecular Weight1133.27 g/mol
Exact Mass1132.44
IUPAC Name4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)COC(=O)C2O
InChIInChI=1S/C56H59FN8O13S.C2H6/c1-30-34-15-16-56(2,49-36-26-64-41(50(36)63-39(48(34)49)21-38(30)57)20-35-37(53(64)73)27-78-55(75)51(35)71)28-76-17-18-77-29-61-45(68)24-60-52(72)40(19-32-7-4-3-5-8-32)62-46(69)25-59-44(67)23-58-43(66)10-6-9-31-11-13-33(14-12-31)65-47(70)22-42(79)54(65)74;1-2/h3-5,7-8,11-14,20-21,40,42,51,71,79H,6,9-10,15-19,22-29H2,1-2H3,(H,58,66)(H,59,67)(H,60,72)(H,61,68)(H,62,69);1-2H3/t40?,42?,51?,56-;/m0./s1
InChIKeyKTCTUSNSHKSPAQ-DXKOTGBMSA-N
XLogP2.96
TPSA282.76 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.27
LogP ≤ 52.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane with MolForge

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Related Compounds

2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide;ethane
CID 170751689
2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 170751690
N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide
CID 170751951
4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-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)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide
CID 170751966
4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[(18-fluoro-10-hydroxy-19-methyl-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)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane
CID 170751829
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene
CID 170751642
N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide
CID 170751644
2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide;ethane;18-fluoro-10-hydroxy-19-methyl-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)-heptaene-5,9-dione
CID 170751802
4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 170288858
4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 170288452
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[(2S)-4-[[(10S,23S)-10-ethyl-18-fluoro-23-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-oxobutan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 175913360
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(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)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene
CID 170751822

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane?
The IUPAC name of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane (CID 170751923) is 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane.
What is the SMILES notation for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane?
The canonical SMILES for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane is CC.Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)COC(=O)C2O.
What is the InChIKey of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane?
The InChIKey is KTCTUSNSHKSPAQ-DXKOTGBMSA-N. The full InChI is InChI=1S/C56H59FN8O13S.C2H6/c1-30-34-15-16-56(2,49-36-26-64-41(50(36)63-39(48(34)49)21-38(30)57)20-35-37(53(64)73)27-78-55(75)51(35)71)28-76-17-18-77-29-61-45(68)24-60-52(72)40(19-32-7-4-3-5-8-32)62-46(69)25-59-44(67)23-58-43(66)10-6-9-31-11-13-33(14-12-31)65-47(70)22-42(79)54(65)74;1-2/h3-5,7-8,11-14,20-21,40,42,51,71,79H,6,9-10,15-19,22-29H2,1-2H3,(H,58,66)(H,59,67)(H,60,72)(H,61,68)(H,62,69);1-2H3/t40?,42?,51?,56-;/m0./s1.
What are the key properties of 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane?
4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane has a molecular weight of 1133.27 g/mol, XLogP of 2.96, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-[[2-[[1-[[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide;ethane is sourced from PubChem (CID 170751923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).