(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

C22H37N5O6 — CID 164671310

IUPAC(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C22H37N5O6/c1-14(2)19(29)24-11-7-5-9-16(23)21(31)26-13-18(28)27-17(22(32)33)10-6-8-12-25-20(30)15(3)4/h16-17H,1,3,5-13,23H2,2,4H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)/t16-,17-/m0/s1
InChIKeyYHZKHQWSPXREGG-IRXDYDNUSA-N
MW467.57 g/mol
LogP-2.33
Rot. Bonds17

About (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164671310) has the molecular formula C22H37N5O6 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164671310
Molecular FormulaC22H37N5O6
Molecular Weight467.57 g/mol
Exact Mass467.27
IUPAC Name(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C22H37N5O6/c1-14(2)19(29)24-11-7-5-9-16(23)21(31)26-13-18(28)27-17(22(32)33)10-6-8-12-25-20(30)15(3)4/h16-17H,1,3,5-13,23H2,2,4H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)/t16-,17-/m0/s1
InChIKeyYHZKHQWSPXREGG-IRXDYDNUSA-N
XLogP-2.33
TPSA184.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate
CID 165386980
2,6-diacetamidohexanoate
CID 78438708
trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 24992157
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[6-(2-methylprop-2-enoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 102260955
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide
CID 88854923
trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 59773660
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
[(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium
CID 121232380
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164671310) is (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is YHZKHQWSPXREGG-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H37N5O6/c1-14(2)19(29)24-11-7-5-9-16(23)21(31)26-13-18(28)27-17(22(32)33)10-6-8-12-25-20(30)15(3)4/h16-17H,1,3,5-13,23H2,2,4H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 467.57 g/mol, XLogP of -2.33, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164671310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).