[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

C84H106Cl2N6O11 — CID 159650954

About [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

[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 (PubChem CID 159650954) has the molecular formula C84H106Cl2N6O11 and a molecular weight of 1446.71 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 159650954
• Molecular Formula: C84H106Cl2N6O11
• Molecular Weight: 1446.71 g/mol
• Exact Mass: 1444.73
• IUPAC Name: [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
• SMILES: C.COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)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+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C83H102Cl2N6O11.CH4/c1-55(2)17-15-18-56(3)69-39-40-70-68-38-29-62-53-67(44-46-81(62,4)71(68)45-47-82(69,70)5)100-50-16-48-86-76(92)42-43-77(93)89-75(52-58-26-41-72(84)73(85)51-58)79(95)90-74(78(94)88-63-30-24-57(25-31-63)54-101-80(96)102-66-36-32-64(33-37-66)91(97)98)23-13-14-49-87-83(59-19-9-7-10-20-59,60-21-11-8-12-22-60)61-27-34-65(99-6)35-28-61;/h7-12,19-22,24-37,41,51,55-56,67-71,74-75,87H,13-18,23,38-40,42-50,52-54H2,1-6H3,(H,86,92)(H,88,94)(H,89,93)(H,90,95);1H4/t56-,67+,68+,69-,70+,71+,74+,75+,81+,82-;/m1./s1
• InChIKey: MROGJRAGFVNYEL-IAHDKRBESA-N
• XLogP: 17.88
• TPSA: 225.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.71
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C.COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)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+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [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?

The InChIKey is MROGJRAGFVNYEL-IAHDKRBESA-N. The full InChI is InChI=1S/C83H102Cl2N6O11.CH4/c1-55(2)17-15-18-56(3)69-39-40-70-68-38-29-62-53-67(44-46-81(62,4)71(68)45-47-82(69,70)5)100-50-16-48-86-76(92)42-43-77(93)89-75(52-58-26-41-72(84)73(85)51-58)79(95)90-74(78(94)88-63-30-24-57(25-31-63)54-101-80(96)102-66-36-32-64(33-37-66)91(97)98)23-13-14-49-87-83(59-19-9-7-10-20-59,60-21-11-8-12-22-60)61-27-34-65(99-6)35-28-61;/h7-12,19-22,24-37,41,51,55-56,67-71,74-75,87H,13-18,23,38-40,42-50,52-54H2,1-6H3,(H,86,92)(H,88,94)(H,89,93)(H,90,95);1H4/t56-,67+,68+,69-,70+,71+,74+,75+,81+,82-;/m1./s1.

What are the key properties of [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?

[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 has a molecular weight of 1446.71 g/mol, XLogP of 17.88, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 159650954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).