(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid

C46H58N6O16S3 — CID 102354106

IUPAC(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)cc(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C46H58N6O16S3/c1-25(2)41(54)50-32(44(57)58)13-7-10-20-47-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)48-21-11-8-14-33(45(59)60)51-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)49-22-12-9-15-34(46(61)62)52-43(56)27(5)6/h16-19,23-24,32-34,47-49,53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/t32-,33-,34-/m0/s1
InChIKeyYENLISPVJPSXBF-AFEGWXKPSA-N
MW1047.20 g/mol
LogP3.07
Rot. Bonds30

About (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid

(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 102354106) has the molecular formula C46H58N6O16S3 and a molecular weight of 1047.20 g/mol. Its IUPAC name is (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID102354106
Molecular FormulaC46H58N6O16S3
Molecular Weight1047.20 g/mol
Exact Mass1046.31
IUPAC Name(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)cc(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C46H58N6O16S3/c1-25(2)41(54)50-32(44(57)58)13-7-10-20-47-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)48-21-11-8-14-33(45(59)60)51-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)49-22-12-9-15-34(46(61)62)52-43(56)27(5)6/h16-19,23-24,32-34,47-49,53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/t32-,33-,34-/m0/s1
InChIKeyYENLISPVJPSXBF-AFEGWXKPSA-N
XLogP3.07
TPSA357.94 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.20
LogP ≤ 53.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid (CID 102354106) is (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)cc(S(=O)(=O)NCCCC[C@H](NC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O.
What is the InChIKey of (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is YENLISPVJPSXBF-AFEGWXKPSA-N. The full InChI is InChI=1S/C46H58N6O16S3/c1-25(2)41(54)50-32(44(57)58)13-7-10-20-47-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)48-21-11-8-14-33(45(59)60)51-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)49-22-12-9-15-34(46(61)62)52-43(56)27(5)6/h16-19,23-24,32-34,47-49,53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/t32-,33-,34-/m0/s1.
What are the key properties of (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid?
(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 1047.20 g/mol, XLogP of 3.07, 30 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 102354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).