N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C49H78N8O9 — CID 89241795

IUPACN-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](O)[C@@H](C)C(=O)N[C@H](C)/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C49H78N8O9/c1-13-32(6)45(55(11)49(65)42(30(2)3)51-48(64)44(31(4)5)54(9)10)37(66-12)29-41(61)56-28-20-23-36(56)46(62)33(7)47(63)50-34(8)43(35-21-16-14-17-22-35)53-52-38(58)24-18-15-19-27-57-39(59)25-26-40(57)60/h14,16-17,21-22,25-26,30-34,36-37,42,44-46,62H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,63)(H,51,64)(H,52,58)/b53-43-/t32-,33+,34+,36-,37+,42-,44-,45-,46+/m0/s1
InChIKeyRECBKPQHODJALA-FUAVETFJSA-N
MW923.21 g/mol
LogP3.49
Rot. Bonds26

About N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 89241795) has the molecular formula C49H78N8O9 and a molecular weight of 923.21 g/mol. Its IUPAC name is N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID89241795
Molecular FormulaC49H78N8O9
Molecular Weight923.21 g/mol
Exact Mass922.59
IUPAC NameN-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](O)[C@@H](C)C(=O)N[C@H](C)/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C49H78N8O9/c1-13-32(6)45(55(11)49(65)42(30(2)3)51-48(64)44(31(4)5)54(9)10)37(66-12)29-41(61)56-28-20-23-36(56)46(62)33(7)47(63)50-34(8)43(35-21-16-14-17-22-35)53-52-38(58)24-18-15-19-27-57-39(59)25-26-40(57)60/h14,16-17,21-22,25-26,30-34,36-37,42,44-46,62H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,63)(H,51,64)(H,52,58)/b53-43-/t32-,33+,34+,36-,37+,42-,44-,45-,46+/m0/s1
InChIKeyRECBKPQHODJALA-FUAVETFJSA-N
XLogP3.49
TPSA210.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Related Compounds

N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 20777982
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate
CID 91054607
6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide
CID 142183681
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158023554
N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane
CID 172961722
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]pentanoate
CID 91196501
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]pentanoate
CID 91352481
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355144
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355142
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylhexanamide
CID 176995451
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate
CID 10307240
2-[[3-[1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123531212

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 89241795) is N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](O)[C@@H](C)C(=O)N[C@H](C)/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is RECBKPQHODJALA-FUAVETFJSA-N. The full InChI is InChI=1S/C49H78N8O9/c1-13-32(6)45(55(11)49(65)42(30(2)3)51-48(64)44(31(4)5)54(9)10)37(66-12)29-41(61)56-28-20-23-36(56)46(62)33(7)47(63)50-34(8)43(35-21-16-14-17-22-35)53-52-38(58)24-18-15-19-27-57-39(59)25-26-40(57)60/h14,16-17,21-22,25-26,30-34,36-37,42,44-46,62H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,63)(H,51,64)(H,52,58)/b53-43-/t32-,33+,34+,36-,37+,42-,44-,45-,46+/m0/s1.
What are the key properties of N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 923.21 g/mol, XLogP of 3.49, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 89241795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).