[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium

C37H55BrN7O5+ — CID 90655632

IUPAC[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN)C1CCCC1
InChIInChI=1S/C37H54BrN7O5/c1-25(41-36(49)31(24-26-12-6-5-7-13-26)43-34(47)28-17-19-29(38)20-18-28)33(46)44-32(27-14-8-9-15-27)37(50)42-30(35(48)40-22-21-39)16-10-11-23-45(2,3)4/h5-7,12-13,17-20,25,27,30-32H,8-11,14-16,21-24,39H2,1-4H3,(H4-,40,41,42,43,44,46,47,48,49,50)/p+1/t25-,30-,31-,32-/m0/s1
InChIKeyCYVZGBDXHJCJDZ-ACRCOBMYSA-O
MW757.80 g/mol
LogP2.41
Rot. Bonds19

About [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 90655632) has the molecular formula C37H55BrN7O5+ and a molecular weight of 757.80 g/mol. Its IUPAC name is [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID90655632
Molecular FormulaC37H55BrN7O5+
Molecular Weight757.80 g/mol
Exact Mass756.34
IUPAC Name[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN)C1CCCC1
InChIInChI=1S/C37H54BrN7O5/c1-25(41-36(49)31(24-26-12-6-5-7-13-26)43-34(47)28-17-19-29(38)20-18-28)33(46)44-32(27-14-8-9-15-27)37(50)42-30(35(48)40-22-21-39)16-10-11-23-45(2,3)4/h5-7,12-13,17-20,25,27,30-32H,8-11,14-16,21-24,39H2,1-4H3,(H4-,40,41,42,43,44,46,47,48,49,50)/p+1/t25-,30-,31-,32-/m0/s1
InChIKeyCYVZGBDXHJCJDZ-ACRCOBMYSA-O
XLogP2.41
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.80
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Related Compounds

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CID 11657376
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
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CID 2057443
4-bromo-N-(4-phenylbutan-2-yl)benzamide
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CID 4785801
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CID 7696510
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N-[3-(benzylmethylamino)propyl]-4-bromo-2-fluorobenzamide
CID 41307231
N-[(2S)-1-[[(2S)-1-[[(3S)-4-methyl-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 68304452

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium (CID 90655632) is [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN)C1CCCC1.
What is the InChIKey of [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is CYVZGBDXHJCJDZ-ACRCOBMYSA-O. The full InChI is InChI=1S/C37H54BrN7O5/c1-25(41-36(49)31(24-26-12-6-5-7-13-26)43-34(47)28-17-19-29(38)20-18-28)33(46)44-32(27-14-8-9-15-27)37(50)42-30(35(48)40-22-21-39)16-10-11-23-45(2,3)4/h5-7,12-13,17-20,25,27,30-32H,8-11,14-16,21-24,39H2,1-4H3,(H4-,40,41,42,43,44,46,47,48,49,50)/p+1/t25-,30-,31-,32-/m0/s1.
What are the key properties of [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 757.80 g/mol, XLogP of 2.41, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-(2-aminoethylamino)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-cyclopentylacetyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 90655632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).