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

C56H61FN8O11S — CID 170751829

IUPAC4-[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
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)CCC(=O)C2O
InChIInChI=1S/C54H55FN8O11S.C2H6/c1-28-33-15-12-31(48-36-25-62-40(50(36)61-38(49(33)48)20-37(28)55)19-35-34(53(62)72)16-17-41(64)51(35)70)26-74-27-59-45(67)23-58-52(71)39(18-30-6-3-2-4-7-30)60-46(68)24-57-44(66)22-56-43(65)9-5-8-29-10-13-32(14-11-29)63-47(69)21-42(75)54(63)73;1-2/h2-4,6-7,10-11,13-14,19-20,31,39,42,51,70,75H,5,8-9,12,15-18,21-27H2,1H3,(H,56,65)(H,57,66)(H,58,71)(H,59,67)(H,60,68);1-2H3
InChIKeyDKCLGUKNVOQXKS-UHFFFAOYSA-N
MW1073.21 g/mol
LogP3.23
Rot. Bonds19

About 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

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 (PubChem CID 170751829) has the molecular formula C56H61FN8O11S and a molecular weight of 1073.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170751829
Molecular FormulaC56H61FN8O11S
Molecular Weight1073.21 g/mol
Exact Mass1072.42
IUPAC Name4-[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
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)CCC(=O)C2O
InChIInChI=1S/C54H55FN8O11S.C2H6/c1-28-33-15-12-31(48-36-25-62-40(50(36)61-38(49(33)48)20-37(28)55)19-35-34(53(62)72)16-17-41(64)51(35)70)26-74-27-59-45(67)23-58-52(71)39(18-30-6-3-2-4-7-30)60-46(68)24-57-44(66)22-56-43(65)9-5-8-29-10-13-32(14-11-29)63-47(69)21-42(75)54(63)73;1-2/h2-4,6-7,10-11,13-14,19-20,31,39,42,51,70,75H,5,8-9,12,15-18,21-27H2,1H3,(H,56,65)(H,57,66)(H,58,71)(H,59,67)(H,60,68);1-2H3
InChIKeyDKCLGUKNVOQXKS-UHFFFAOYSA-N
XLogP3.23
TPSA264.30 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.21
LogP ≤ 53.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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-[(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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 176899542
methyl N-[2-[[2-[[(2S)-1-[[2-[2-[(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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 177251124
6-(3-amino-2,5-dioxopyrrolidin-1-yl)-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]hexanamide
CID 153363414
tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 118448788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)CC(S)C2=O)cc1)Cn1c-3cc2c(c1=O)CCC(=O)C2O.
What is the InChIKey of 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?
The InChIKey is DKCLGUKNVOQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55FN8O11S.C2H6/c1-28-33-15-12-31(48-36-25-62-40(50(36)61-38(49(33)48)20-37(28)55)19-35-34(53(62)72)16-17-41(64)51(35)70)26-74-27-59-45(67)23-58-52(71)39(18-30-6-3-2-4-7-30)60-46(68)24-57-44(66)22-56-43(65)9-5-8-29-10-13-32(14-11-29)63-47(69)21-42(75)54(63)73;1-2/h2-4,6-7,10-11,13-14,19-20,31,39,42,51,70,75H,5,8-9,12,15-18,21-27H2,1H3,(H,56,65)(H,57,66)(H,58,71)(H,59,67)(H,60,68);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1073.21 g/mol, XLogP of 3.23, 19 rotatable bonds, 7 hydrogen bond donors, and 14 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-[(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 is sourced from PubChem (CID 170751829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).