(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate

C15H25N4O8- — CID 25246068

IUPAC(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate
SMILESC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8+,9-,10+/m0/s1
InChIKeyFMNCPUGORYYCEM-QCLAVDOMSA-M
MW389.39 g/mol
LogP-7.60
Rot. Bonds13

About (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate

(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate (PubChem CID 25246068) has the molecular formula C15H25N4O8- and a molecular weight of 389.39 g/mol. Its IUPAC name is (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate.

Molecular Properties

Compound Name(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate
PubChem CID25246068
Molecular FormulaC15H25N4O8-
Molecular Weight389.39 g/mol
Exact Mass389.17
IUPAC Name(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate
SMILESC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8+,9-,10+/m0/s1
InChIKeyFMNCPUGORYYCEM-QCLAVDOMSA-M
XLogP-7.60
TPSA233.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 5-7.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Glu-Lys
CID 7015704
L-Ala-Gamma-D-Glu-Meso-Diaminopimelic Acid
CID 25203562
FK-156
CID 122001
Lys-Glu-Lys
CID 446462
gamma-Glu-epsilon-Lys dizwitterion
CID 7015684
Pimelautide
CID 70697634
FK 565
CID 115204
L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine
CID 51351698
(R)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349609
(S)-6-Amino-2-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349747
(S)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349749
2-Amino-6-((R)-4-carboxy-4-(dioctylamino)butanamido)heptanedioic Acid
CID 51349877

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate?
The IUPAC name of (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate (CID 25246068) is (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate.
What is the SMILES notation for (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate?
The canonical SMILES for (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate is C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate?
The InChIKey is FMNCPUGORYYCEM-QCLAVDOMSA-M. The full InChI is InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8+,9-,10+/m0/s1.
What are the key properties of (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate?
(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate has a molecular weight of 389.39 g/mol, XLogP of -7.60, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate is sourced from PubChem (CID 25246068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).