[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

C84H107N7O11-2 — CID 163524638

IUPAC[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
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(N[O-])cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[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/C84H107N7O11/c1-57(2)18-16-19-58(3)72-43-44-73-71-42-31-64-55-70(47-49-82(64,4)74(71)48-50-83(72,73)5)100-53-17-51-85-77(92)45-46-78(93)88-76(54-59-25-34-66(90-97)35-26-59)80(95)89-75(79(94)87-65-32-27-60(28-33-65)56-101-81(96)102-69-40-36-67(37-41-69)91(6)98)24-14-15-52-86-84(61-20-10-8-11-21-61,62-22-12-9-13-23-62)63-29-38-68(99-7)39-30-63/h8-13,20-23,25-41,57-58,70-76,86,90H,14-19,24,42-56H2,1-7H3,(H,85,92)(H,87,94)(H,88,93)(H,89,95)/q-2/t58-,70+,71+,72-,73+,74+,75+,76+,82+,83-/m1/s1
InChIKeyRPYFKMZJWAPFAU-OFEKJQSRSA-N
MW1390.82 g/mol
LogP15.87
Rot. Bonds35

About [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

[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 (PubChem CID 163524638) has the molecular formula C84H107N7O11-2 and a molecular weight of 1390.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163524638
Molecular FormulaC84H107N7O11-2
Molecular Weight1390.82 g/mol
Exact Mass1389.80
IUPAC Name[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
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(N[O-])cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[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/C84H107N7O11/c1-57(2)18-16-19-58(3)72-43-44-73-71-42-31-64-55-70(47-49-82(64,4)74(71)48-50-83(72,73)5)100-53-17-51-85-77(92)45-46-78(93)88-76(54-59-25-34-66(90-97)35-26-59)80(95)89-75(79(94)87-65-32-27-60(28-33-65)56-101-81(96)102-69-40-36-67(37-41-69)91(6)98)24-14-15-52-86-84(61-20-10-8-11-21-61,62-22-12-9-13-23-62)63-29-38-68(99-7)39-30-63/h8-13,20-23,25-41,57-58,70-76,86,90H,14-19,24,42-56H2,1-7H3,(H,85,92)(H,87,94)(H,88,93)(H,89,95)/q-2/t58-,70+,71+,72-,73+,74+,75+,76+,82+,83-/m1/s1
InChIKeyRPYFKMZJWAPFAU-OFEKJQSRSA-N
XLogP15.87
TPSA243.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.82
LogP ≤ 515.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[[(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 with MolForge

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Related Compounds

[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
[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-[[(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)-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)-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
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
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
[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
[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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(N[O-])cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[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-[[(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?
The InChIKey is RPYFKMZJWAPFAU-OFEKJQSRSA-N. The full InChI is InChI=1S/C84H107N7O11/c1-57(2)18-16-19-58(3)72-43-44-73-71-42-31-64-55-70(47-49-82(64,4)74(71)48-50-83(72,73)5)100-53-17-51-85-77(92)45-46-78(93)88-76(54-59-25-34-66(90-97)35-26-59)80(95)89-75(79(94)87-65-32-27-60(28-33-65)56-101-81(96)102-69-40-36-67(37-41-69)91(6)98)24-14-15-52-86-84(61-20-10-8-11-21-61,62-22-12-9-13-23-62)63-29-38-68(99-7)39-30-63/h8-13,20-23,25-41,57-58,70-76,86,90H,14-19,24,42-56H2,1-7H3,(H,85,92)(H,87,94)(H,88,93)(H,89,95)/q-2/t58-,70+,71+,72-,73+,74+,75+,76+,82+,83-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1390.82 g/mol, XLogP of 15.87, 35 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163524638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).