[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium

C37H55BrN7O7+ — CID 90655623

IUPAC[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C37H54BrN7O7/c1-23(2)20-29(37(52)41-28(14-10-11-19-45(4,5)6)35(50)44-31(22-46)32(39)47)42-33(48)24(3)40-36(51)30(21-25-12-8-7-9-13-25)43-34(49)26-15-17-27(38)18-16-26/h7-9,12-13,15-18,23-24,28-31,46H,10-11,14,19-22H2,1-6H3,(H6-,39,40,41,42,43,44,47,48,49,50,51,52)/p+1/t24-,28-,29-,30-,31-/m0/s1
InChIKeyIYNXOWDBMYJFIU-WWMNZPEASA-O
MW789.79 g/mol
LogP1.15
Rot. Bonds21

About [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 90655623) has the molecular formula C37H55BrN7O7+ and a molecular weight of 789.79 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID90655623
Molecular FormulaC37H55BrN7O7+
Molecular Weight789.79 g/mol
Exact Mass788.33
IUPAC Name[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C37H54BrN7O7/c1-23(2)20-29(37(52)41-28(14-10-11-19-45(4,5)6)35(50)44-31(22-46)32(39)47)42-33(48)24(3)40-36(51)30(21-25-12-8-7-9-13-25)43-34(49)26-15-17-27(38)18-16-26/h7-9,12-13,15-18,23-24,28-31,46H,10-11,14,19-22H2,1-6H3,(H6-,39,40,41,42,43,44,47,48,49,50,51,52)/p+1/t24-,28-,29-,30-,31-/m0/s1
InChIKeyIYNXOWDBMYJFIU-WWMNZPEASA-O
XLogP1.15
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.79
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Related Compounds

4'-Bromo-N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]biphenyl-4-Carboxamide
CID 59697583
Bz-Gly-Phe-Ala-Leu-Lys(Et2)-Ser-OMe
CID 102602632
Bz(4-Br)-Val-Ser-Arg-CH2F
CID 126679908
Bz(4-Br)-Chg-Hyp-Arg-CH2F
CID 126680464
Bz(4-Br)-Chg-Ser-Arg-CH2F
CID 126680468
4-bromo-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]benzamide
CID 3591440
(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide
CID 11477071
N-(1-{1-[1-Hydroxy-2-(3-phenyl-propylcarbamoyl)-ethyl]-3-methyl-butylcarbamoyl}-2-methyl-butyl)-4-methylaminomethyl-benzamide
CID 44327926
[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
CID 71681018
Bz(4-Br)-Phe-Ala-Gly(cPent)-Lys(Me3)-NHEtNH2
CID 90655632
Bz(4-Me)-Phe-Ala-Leu-Lys(Et2)-Ser-OMe
CID 134141602
Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-NMe2
CID 134146508

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 90655623) is [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is IYNXOWDBMYJFIU-WWMNZPEASA-O. The full InChI is InChI=1S/C37H54BrN7O7/c1-23(2)20-29(37(52)41-28(14-10-11-19-45(4,5)6)35(50)44-31(22-46)32(39)47)42-33(48)24(3)40-36(51)30(21-25-12-8-7-9-13-25)43-34(49)26-15-17-27(38)18-16-26/h7-9,12-13,15-18,23-24,28-31,46H,10-11,14,19-22H2,1-6H3,(H6-,39,40,41,42,43,44,47,48,49,50,51,52)/p+1/t24-,28-,29-,30-,31-/m0/s1.
What are the key properties of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 789.79 g/mol, XLogP of 1.15, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 90655623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).