[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C43H64N11O12PS — CID 134149082

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1ncc(N(C)Cc2ccccc2)s1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C43H64N11O12PS/c1-27(2)19-32(49-43(61)35-15-12-17-54(35)29(4)56)40(58)48-33(41(59)50-34(25-55)42(60)51-38(39(44)57)28(3)66-67(62,63)64)20-31-21-45-26-53(31)16-10-7-11-18-65-47-22-36-46-23-37(68-36)52(5)24-30-13-8-6-9-14-30/h6,8-9,13-14,21-23,26-28,32-35,38,55H,7,10-12,15-20,24-25H2,1-5H3,(H2,44,57)(H,48,58)(H,49,61)(H,50,59)(H,51,60)(H2,62,63,64)/b47-22+/t28-,32+,33+,34+,35+,38+/m1/s1
InChIKeyDRAQTBDGRUZMTA-LNJUTXPVSA-N
MW990.09 g/mol
LogP0.71
Rot. Bonds28

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 134149082) has the molecular formula C43H64N11O12PS and a molecular weight of 990.09 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID134149082
Molecular FormulaC43H64N11O12PS
Molecular Weight990.09 g/mol
Exact Mass989.42
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1ncc(N(C)Cc2ccccc2)s1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C43H64N11O12PS/c1-27(2)19-32(49-43(61)35-15-12-17-54(35)29(4)56)40(58)48-33(41(59)50-34(25-55)42(60)51-38(39(44)57)28(3)66-67(62,63)64)20-31-21-45-26-53(31)16-10-7-11-18-65-47-22-36-46-23-37(68-36)52(5)24-30-13-8-6-9-14-30/h6,8-9,13-14,21-23,26-28,32-35,38,55H,7,10-12,15-20,24-25H2,1-5H3,(H2,44,57)(H,48,58)(H,49,61)(H,50,59)(H,51,60)(H2,62,63,64)/b47-22+/t28-,32+,33+,34+,35+,38+/m1/s1
InChIKeyDRAQTBDGRUZMTA-LNJUTXPVSA-N
XLogP0.71
TPSA322.33 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.09
LogP ≤ 50.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-2-phenylpropylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134137964
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 137316378
2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 134146036
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-2-ethylbutylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134132832
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(6-phenylhexyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 66694276
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134149888
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134155804
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[1-[(4-chlorophenyl)methyl]triazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134139692
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(Z)-1H-indol-5-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134146606
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-[1-[(4-chlorophenyl)methyl]triazol-4-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134135400
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134155872
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134138211

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 134149082) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1ncc(N(C)Cc2ccccc2)s1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is DRAQTBDGRUZMTA-LNJUTXPVSA-N. The full InChI is InChI=1S/C43H64N11O12PS/c1-27(2)19-32(49-43(61)35-15-12-17-54(35)29(4)56)40(58)48-33(41(59)50-34(25-55)42(60)51-38(39(44)57)28(3)66-67(62,63)64)20-31-21-45-26-53(31)16-10-7-11-18-65-47-22-36-46-23-37(68-36)52(5)24-30-13-8-6-9-14-30/h6,8-9,13-14,21-23,26-28,32-35,38,55H,7,10-12,15-20,24-25H2,1-5H3,(H2,44,57)(H,48,58)(H,49,61)(H,50,59)(H,51,60)(H2,62,63,64)/b47-22+/t28-,32+,33+,34+,35+,38+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 990.09 g/mol, XLogP of 0.71, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 134149082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).