5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium

C67H71N5O4P+ — CID 177395180

IUPAC5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium
SMILESNC(=O)[C@H](CCCCNCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C67H70N5O4P/c68-65(74)59(36-17-19-45-69-44-18-6-20-46-77(55-30-11-3-12-31-55,56-32-13-4-14-33-56)57-34-15-5-16-35-57)71-67(76)61(48-50-25-9-2-10-26-50)72-66(75)60(47-49-23-7-1-8-24-49)70-62(73)37-22-27-51-38-39-54-41-40-52-28-21-29-53-42-43-58(51)64(54)63(52)53/h1-5,7-16,21,23-26,28-35,38-43,59-61,69H,6,17-20,22,27,36-37,44-48H2,(H4-,68,70,71,72,73,74,75,76)/p+1/t59-,60-,61-/m0/s1
InChIKeyVDRAJKWWVLWHSV-XMDLYJNFSA-O
MW1041.31 g/mol
LogP10.26
Rot. Bonds28

About 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium

5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium (PubChem CID 177395180) has the molecular formula C67H71N5O4P+ and a molecular weight of 1041.31 g/mol. Its IUPAC name is 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium.

Molecular Properties

Compound Name5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium
PubChem CID177395180
Molecular FormulaC67H71N5O4P+
Molecular Weight1041.31 g/mol
Exact Mass1040.52
IUPAC Name5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium
SMILESNC(=O)[C@H](CCCCNCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C67H70N5O4P/c68-65(74)59(36-17-19-45-69-44-18-6-20-46-77(55-30-11-3-12-31-55,56-32-13-4-14-33-56)57-34-15-5-16-35-57)71-67(76)61(48-50-25-9-2-10-26-50)72-66(75)60(47-49-23-7-1-8-24-49)70-62(73)37-22-27-51-38-39-54-41-40-52-28-21-29-53-42-43-58(51)64(54)63(52)53/h1-5,7-16,21,23-26,28-35,38-43,59-61,69H,6,17-20,22,27,36-37,44-48H2,(H4-,68,70,71,72,73,74,75,76)/p+1/t59-,60-,61-/m0/s1
InChIKeyVDRAJKWWVLWHSV-XMDLYJNFSA-O
XLogP10.26
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.31
LogP ≤ 510.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 101498691
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013
2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide
CID 155204157
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 101383467
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(4-pyren-1-ylbutanoylamino)hexanamide
CID 122389809
6-[(2-aminooxyacetyl)amino]-2-(4-phenylbutanoylamino)hexanamide
CID 175919267
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium?
The IUPAC name of 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium (CID 177395180) is 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium.
What is the SMILES notation for 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium?
The canonical SMILES for 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium is NC(=O)[C@H](CCCCNCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium?
The InChIKey is VDRAJKWWVLWHSV-XMDLYJNFSA-O. The full InChI is InChI=1S/C67H70N5O4P/c68-65(74)59(36-17-19-45-69-44-18-6-20-46-77(55-30-11-3-12-31-55,56-32-13-4-14-33-56)57-34-15-5-16-35-57)71-67(76)61(48-50-25-9-2-10-26-50)72-66(75)60(47-49-23-7-1-8-24-49)70-62(73)37-22-27-51-38-39-54-41-40-52-28-21-29-53-42-43-58(51)64(54)63(52)53/h1-5,7-16,21,23-26,28-35,38-43,59-61,69H,6,17-20,22,27,36-37,44-48H2,(H4-,68,70,71,72,73,74,75,76)/p+1/t59-,60-,61-/m0/s1.
What are the key properties of 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium?
5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium has a molecular weight of 1041.31 g/mol, XLogP of 10.26, 28 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium is sourced from PubChem (CID 177395180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).