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

C20H34N4O5 — CID 164671304

IUPAC(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C20H34N4O5/c1-13(2)17(25)22-11-7-5-9-15(21)19(27)24-16(20(28)29)10-6-8-12-23-18(26)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyGPLJNRNKZDRXPS-HOTGVXAUSA-N
MW410.52 g/mol
LogP-1.44
Rot. Bonds15

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

(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164671304) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164671304
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C20H34N4O5/c1-13(2)17(25)22-11-7-5-9-15(21)19(27)24-16(20(28)29)10-6-8-12-23-18(26)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyGPLJNRNKZDRXPS-HOTGVXAUSA-N
XLogP-1.44
TPSA155.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164671304) is (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCNC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is GPLJNRNKZDRXPS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-13(2)17(25)22-11-7-5-9-15(21)19(27)24-16(20(28)29)10-6-8-12-23-18(26)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 410.52 g/mol, XLogP of -1.44, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164671304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).