(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide

C63H102ClN11O14 — CID 166795649

IUPAC(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide
SMILESC=C/C(=C\C(=C)Cl)C[C@@H](C(=O)N[C@@H](CC(=C)/C=C\C(=C)C(=O)N(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C=O)[C@@H](C)O)N(C)C(=O)CN(C)C(=O)CC(NC(=O)[C@H](C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C63H102ClN11O14/c1-21-45(32-42(8)64)33-52(58(83)66-46(31-40(6)25-26-41(7)59(84)74(20)88)60(85)73(19)51(30-39(4)5)57(82)67-48(36-76)44(10)77)72(18)54(79)35-70(16)53(78)34-47(62(87)75-27-23-22-24-28-75)65-55(80)43(9)71(17)61(86)49(37-89-63(11,12)13)68-56(81)50(69(14)15)29-38(2)3/h21,25-26,32,36,38-39,43-44,46-52,77,88H,1,6-8,22-24,27-31,33-35,37H2,2-5,9-20H3,(H,65,80)(H,66,83)(H,67,82)(H,68,81)/b26-25-,45-32+/t43-,44+,46-,47?,48?,49-,50-,51-,52-/m0/s1
InChIKeyBIHWTDVNEIRBME-GEAKAYAOSA-N
MW1273.02 g/mol
LogP2.87
Rot. Bonds36

About (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide

(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide (PubChem CID 166795649) has the molecular formula C63H102ClN11O14 and a molecular weight of 1273.02 g/mol. Its IUPAC name is (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide.

Molecular Properties

Compound Name(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide
PubChem CID166795649
Molecular FormulaC63H102ClN11O14
Molecular Weight1273.02 g/mol
Exact Mass1271.73
IUPAC Name(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide
SMILESC=C/C(=C\C(=C)Cl)C[C@@H](C(=O)N[C@@H](CC(=C)/C=C\C(=C)C(=O)N(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C=O)[C@@H](C)O)N(C)C(=O)CN(C)C(=O)CC(NC(=O)[C@H](C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C63H102ClN11O14/c1-21-45(32-42(8)64)33-52(58(83)66-46(31-40(6)25-26-41(7)59(84)74(20)88)60(85)73(19)51(30-39(4)5)57(82)67-48(36-76)44(10)77)72(18)54(79)35-70(16)53(78)34-47(62(87)75-27-23-22-24-28-75)65-55(80)43(9)71(17)61(86)49(37-89-63(11,12)13)68-56(81)50(69(14)15)29-38(2)3/h21,25-26,32,36,38-39,43-44,46-52,77,88H,1,6-8,22-24,27-31,33-35,37H2,2-5,9-20H3,(H,65,80)(H,66,83)(H,67,82)(H,68,81)/b26-25-,45-32+/t43-,44+,46-,47?,48?,49-,50-,51-,52-/m0/s1
InChIKeyBIHWTDVNEIRBME-GEAKAYAOSA-N
XLogP2.87
TPSA308.26 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.02
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide?
The IUPAC name of (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide (CID 166795649) is (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide.
What is the SMILES notation for (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide?
The canonical SMILES for (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide is C=C/C(=C\C(=C)Cl)C[C@@H](C(=O)N[C@@H](CC(=C)/C=C\C(=C)C(=O)N(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C=O)[C@@H](C)O)N(C)C(=O)CN(C)C(=O)CC(NC(=O)[C@H](C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CCCCC1.
What is the InChIKey of (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide?
The InChIKey is BIHWTDVNEIRBME-GEAKAYAOSA-N. The full InChI is InChI=1S/C63H102ClN11O14/c1-21-45(32-42(8)64)33-52(58(83)66-46(31-40(6)25-26-41(7)59(84)74(20)88)60(85)73(19)51(30-39(4)5)57(82)67-48(36-76)44(10)77)72(18)54(79)35-70(16)53(78)34-47(62(87)75-27-23-22-24-28-75)65-55(80)43(9)71(17)61(86)49(37-89-63(11,12)13)68-56(81)50(69(14)15)29-38(2)3/h21,25-26,32,36,38-39,43-44,46-52,77,88H,1,6-8,22-24,27-31,33-35,37H2,2-5,9-20H3,(H,65,80)(H,66,83)(H,67,82)(H,68,81)/b26-25-,45-32+/t43-,44+,46-,47?,48?,49-,50-,51-,52-/m0/s1.
What are the key properties of (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide?
(Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide has a molecular weight of 1273.02 g/mol, XLogP of 2.87, 36 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7S)-7-[[(2S,4Z)-6-chloro-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]acetyl]-methylamino]-4-ethenylhepta-4,6-dienoyl]amino]-N-hydroxy-N'-[(2S)-1-[[(3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,N'-dimethyl-2,5-dimethylideneoct-3-enediamide is sourced from PubChem (CID 166795649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).