[(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

C55H88N8O11 — CID 91196501

IUPAC[(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)CCC(C)=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C55H88N8O11/c1-15-36(6)50(61(12)55(71)48(34(2)3)57-54(70)49(35(4)5)60(10)11)42(72-13)33-46(67)62-32-22-25-41(62)51(73-14)38(8)53(69)56-39(9)52(40-23-18-16-19-24-40)74-47(68)30-27-37(7)58-59-43(64)26-20-17-21-31-63-44(65)28-29-45(63)66/h16,18-19,23-24,28-29,34-36,38-39,41-42,48-52H,15,17,20-22,25-27,30-33H2,1-14H3,(H,56,69)(H,57,70)(H,59,64)/t36-,38+,39+,41-,42+,48?,49-,50-,51+,52+/m0/s1
InChIKeyZSUVMEZMFBZTMK-MWKDVZQHSA-N
MW1037.35 g/mol
LogP5.18
Rot. Bonds31

About [(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

[(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 (PubChem CID 91196501) has the molecular formula C55H88N8O11 and a molecular weight of 1037.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91196501
Molecular FormulaC55H88N8O11
Molecular Weight1037.35 g/mol
Exact Mass1036.66
IUPAC Name[(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)CCC(C)=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C55H88N8O11/c1-15-36(6)50(61(12)55(71)48(34(2)3)57-54(70)49(35(4)5)60(10)11)42(72-13)33-46(67)62-32-22-25-41(62)51(73-14)38(8)53(69)56-39(9)52(40-23-18-16-19-24-40)74-47(68)30-27-37(7)58-59-43(64)26-20-17-21-31-63-44(65)28-29-45(63)66/h16,18-19,23-24,28-29,34-36,38-39,41-42,48-52H,15,17,20-22,25-27,30-33H2,1-14H3,(H,56,69)(H,57,70)(H,59,64)/t36-,38+,39+,41-,42+,48?,49-,50-,51+,52+/m0/s1
InChIKeyZSUVMEZMFBZTMK-MWKDVZQHSA-N
XLogP5.18
TPSA225.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.35
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,2S)-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] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate
CID 10148230
[(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
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-[(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-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate
CID 91032197
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
[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate
CID 142183680
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
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
[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-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-methylcarbamate
CID 59165359
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 90145254

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)CCC(C)=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is ZSUVMEZMFBZTMK-MWKDVZQHSA-N. The full InChI is InChI=1S/C55H88N8O11/c1-15-36(6)50(61(12)55(71)48(34(2)3)57-54(70)49(35(4)5)60(10)11)42(72-13)33-46(67)62-32-22-25-41(62)51(73-14)38(8)53(69)56-39(9)52(40-23-18-16-19-24-40)74-47(68)30-27-37(7)58-59-43(64)26-20-17-21-31-63-44(65)28-29-45(63)66/h16,18-19,23-24,28-29,34-36,38-39,41-42,48-52H,15,17,20-22,25-27,30-33H2,1-14H3,(H,56,69)(H,57,70)(H,59,64)/t36-,38+,39+,41-,42+,48?,49-,50-,51+,52+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1037.35 g/mol, XLogP of 5.18, 31 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91196501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).