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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide

C59H82N4O6 — CID 90122428

IUPACN-[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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)NC(Cc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)Nc5ccc(CO)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C59H82N4O6/c1-40(2)14-12-15-41(3)49-26-27-50-48-25-22-45-38-47(30-32-58(45,4)51(48)31-33-59(49,50)5)69-35-13-34-60-54(65)28-29-55(66)62-52(36-42-16-8-6-9-17-42)57(68)63-53(37-43-18-10-7-11-19-43)56(67)61-46-23-20-44(39-64)21-24-46/h6-11,16-24,40-41,47-53,64H,12-15,25-39H2,1-5H3,(H,60,65)(H,61,67)(H,62,66)(H,63,68)/t41?,47-,48-,49+,50-,51-,52?,53?,58-,59+/m0/s1
InChIKeyIZVRSQUPYNBSLE-TVZPOVIJSA-N
MW943.33 g/mol
LogP10.29
Rot. Bonds23

About 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide

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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide (PubChem CID 90122428) has the molecular formula C59H82N4O6 and a molecular weight of 943.33 g/mol. Its IUPAC name is 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide.

Molecular Properties

Compound NameN-[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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide
PubChem CID90122428
Molecular FormulaC59H82N4O6
Molecular Weight943.33 g/mol
Exact Mass942.62
IUPAC NameN-[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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)NC(Cc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)Nc5ccc(CO)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C59H82N4O6/c1-40(2)14-12-15-41(3)49-26-27-50-48-25-22-45-38-47(30-32-58(45,4)51(48)31-33-59(49,50)5)69-35-13-34-60-54(65)28-29-55(66)62-52(36-42-16-8-6-9-17-42)57(68)63-53(37-43-18-10-7-11-19-43)56(67)61-46-23-20-44(39-64)21-24-46/h6-11,16-24,40-41,47-53,64H,12-15,25-39H2,1-5H3,(H,60,65)(H,61,67)(H,62,66)(H,63,68)/t41?,47-,48-,49+,50-,51-,52?,53?,58-,59+/m0/s1
InChIKeyIZVRSQUPYNBSLE-TVZPOVIJSA-N
XLogP10.29
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.33
LogP ≤ 510.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide with MolForge

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Related Compounds

N-[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]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide
CID 126495305
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
2-[[4-[3-[[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]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide
CID 77465430
[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
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)-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)-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-[[(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-(oxidoamino)phenyl]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
CID 163524638
[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
6-[[(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]-N-heptylhexanamide
CID 118485961
(2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
CID 159143395

Frequently Asked Questions

What is the IUPAC name of 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide?
The IUPAC name of 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide (CID 90122428) is 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide.
What is the SMILES notation for 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide?
The canonical SMILES for 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)NC(Cc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)Nc5ccc(CO)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide?
The InChIKey is IZVRSQUPYNBSLE-TVZPOVIJSA-N. The full InChI is InChI=1S/C59H82N4O6/c1-40(2)14-12-15-41(3)49-26-27-50-48-25-22-45-38-47(30-32-58(45,4)51(48)31-33-59(49,50)5)69-35-13-34-60-54(65)28-29-55(66)62-52(36-42-16-8-6-9-17-42)57(68)63-53(37-43-18-10-7-11-19-43)56(67)61-46-23-20-44(39-64)21-24-46/h6-11,16-24,40-41,47-53,64H,12-15,25-39H2,1-5H3,(H,60,65)(H,61,67)(H,62,66)(H,63,68)/t41?,47-,48-,49+,50-,51-,52?,53?,58-,59+/m0/s1.
What are the key properties of 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide?
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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide has a molecular weight of 943.33 g/mol, XLogP of 10.29, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide is sourced from PubChem (CID 90122428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).