dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)

C34H46K2N8O20S4 — CID 175009796

IUPACdipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)
SMILESNC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.[K+].[K+]
InChIInChI=1S/2C17H24N4O10S2.2K/c2*18-12(9-32(26,27)28)15(23)21-13(10-33(29,30)31)16(24)19-6-7-20-17(25)14(22)8-11-4-2-1-3-5-11;;/h2*1-5,12-13H,6-10,18H2,(H,19,24)(H,20,25)(H,21,23)(H,26,27,28)(H,29,30,31);;/q;;2*+1/p-2
InChIKeyGVVFSECABBSRBC-UHFFFAOYSA-L
MW1093.24 g/mol
LogP-13.44
Rot. Bonds26

About dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)

dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate) (PubChem CID 175009796) has the molecular formula C34H46K2N8O20S4 and a molecular weight of 1093.24 g/mol. Its IUPAC name is dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate).

Molecular Properties

Compound Namedipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)
PubChem CID175009796
Molecular FormulaC34H46K2N8O20S4
Molecular Weight1093.24 g/mol
Exact Mass1092.10
IUPAC Namedipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)
SMILESNC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.[K+].[K+]
InChIInChI=1S/2C17H24N4O10S2.2K/c2*18-12(9-32(26,27)28)15(23)21-13(10-33(29,30)31)16(24)19-6-7-20-17(25)14(22)8-11-4-2-1-3-5-11;;/h2*1-5,12-13H,6-10,18H2,(H,19,24)(H,20,25)(H,21,23)(H,26,27,28)(H,29,30,31);;/q;;2*+1/p-2
InChIKeyGVVFSECABBSRBC-UHFFFAOYSA-L
XLogP-13.44
TPSA483.92 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.24
LogP ≤ 5-13.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid
CID 175007423
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
2-oxo-3-phenyl-N-propylpropanamide
CID 68696691
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
CID 15929428
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)?
The IUPAC name of dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate) (CID 175009796) is dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate).
What is the SMILES notation for dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)?
The canonical SMILES for dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate) is NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCNC(=O)C(=O)Cc1ccccc1.[K+].[K+].
What is the InChIKey of dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)?
The InChIKey is GVVFSECABBSRBC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24N4O10S2.2K/c2*18-12(9-32(26,27)28)15(23)21-13(10-33(29,30)31)16(24)19-6-7-20-17(25)14(22)8-11-4-2-1-3-5-11;;/h2*1-5,12-13H,6-10,18H2,(H,19,24)(H,20,25)(H,21,23)(H,26,27,28)(H,29,30,31);;/q;;2*+1/p-2.
What are the key properties of dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate)?
dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate) has a molecular weight of 1093.24 g/mol, XLogP of -13.44, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis(2-[(2-amino-3-sulfopropanoyl)amino]-3-oxo-3-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]propane-1-sulfonate) is sourced from PubChem (CID 175009796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).