[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate

C85H110FN6O9- — CID 163890458

IUPAC[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
SMILESCOc1ccc(C(NCCCC[C@H](NCC[C@H](Cc2ccc(F)cc2)NC(=O)CCC(=O)NCCCOC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc(N(C)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C85H110FN6O9/c1-59(2)18-16-19-60(3)75-43-44-76-74-42-31-66-57-73(47-50-83(66,4)77(74)48-51-84(75,76)5)99-55-17-52-88-79(93)45-46-80(94)90-69(56-61-25-32-67(86)33-26-61)49-54-87-78(81(95)91-68-34-27-62(28-35-68)58-100-82(96)101-72-40-36-70(37-41-72)92(6)97)24-14-15-53-89-85(63-20-10-8-11-21-63,64-22-12-9-13-23-64)65-29-38-71(98-7)39-30-65/h8-13,20-23,25-41,59-60,69,73-78,87,89H,14-19,24,42-58H2,1-7H3,(H,88,93)(H,90,94)(H,91,95)/q-1/t60-,69-,73?,74+,75-,76+,77+,78+,83+,84-/m1/s1
InChIKeyYHBWRKHSEXIZRX-KTAWSHQRSA-N
MW1378.85 g/mol
LogP16.96
Rot. Bonds36

About [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate

[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate (PubChem CID 163890458) has the molecular formula C85H110FN6O9- and a molecular weight of 1378.85 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
PubChem CID163890458
Molecular FormulaC85H110FN6O9-
Molecular Weight1378.85 g/mol
Exact Mass1377.83
IUPAC Name[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
SMILESCOc1ccc(C(NCCCC[C@H](NCC[C@H](Cc2ccc(F)cc2)NC(=O)CCC(=O)NCCCOC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc(N(C)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C85H110FN6O9/c1-59(2)18-16-19-60(3)75-43-44-76-74-42-31-66-57-73(47-50-83(66,4)77(74)48-51-84(75,76)5)99-55-17-52-88-79(93)45-46-80(94)90-69(56-61-25-32-67(86)33-26-61)49-54-87-78(81(95)91-68-34-27-62(28-35-68)58-100-82(96)101-72-40-36-70(37-41-72)92(6)97)24-14-15-53-89-85(63-20-10-8-11-21-63,64-22-12-9-13-23-64)65-29-38-71(98-7)39-30-65/h8-13,20-23,25-41,59-60,69,73-78,87,89H,14-19,24,42-58H2,1-7H3,(H,88,93)(H,90,94)(H,91,95)/q-1/t60-,69-,73?,74+,75-,76+,77+,78+,83+,84-/m1/s1
InChIKeyYHBWRKHSEXIZRX-KTAWSHQRSA-N
XLogP16.96
TPSA191.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.85
LogP ≤ 516.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-[4-(oxidoamino)phenyl]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
CID 163524638
N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide
CID 90122495
[4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 90145088
[4-[[(2S)-2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 126495314
[4-[[(2S)-2-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 90154432
[4-[[(2S)-2-[[(2S)-3-(4-cyanophenyl)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 90154181
[4-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;methane
CID 159650954
[4-[[2-[[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 123983805
[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 90146863
[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 88948465
[(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium
CID 123892229
N'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
CID 175153527

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate?
The IUPAC name of [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate (CID 163890458) is [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate?
The canonical SMILES for [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate is COc1ccc(C(NCCCC[C@H](NCC[C@H](Cc2ccc(F)cc2)NC(=O)CCC(=O)NCCCOC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc(N(C)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate?
The InChIKey is YHBWRKHSEXIZRX-KTAWSHQRSA-N. The full InChI is InChI=1S/C85H110FN6O9/c1-59(2)18-16-19-60(3)75-43-44-76-74-42-31-66-57-73(47-50-83(66,4)77(74)48-51-84(75,76)5)99-55-17-52-88-79(93)45-46-80(94)90-69(56-61-25-32-67(86)33-26-61)49-54-87-78(81(95)91-68-34-27-62(28-35-68)58-100-82(96)101-72-40-36-70(37-41-72)92(6)97)24-14-15-53-89-85(63-20-10-8-11-21-63,64-22-12-9-13-23-64)65-29-38-71(98-7)39-30-65/h8-13,20-23,25-41,59-60,69,73-78,87,89H,14-19,24,42-58H2,1-7H3,(H,88,93)(H,90,94)(H,91,95)/q-1/t60-,69-,73?,74+,75-,76+,77+,78+,83+,84-/m1/s1.
What are the key properties of [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate?
[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate has a molecular weight of 1378.85 g/mol, XLogP of 16.96, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate is sourced from PubChem (CID 163890458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).