(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid

C16H25N5O7 — CID 170047972

IUPAC(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
SMILESCCc1cn(CCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C16H25N5O7/c1-2-10-9-21(20-19-10)8-4-3-5-11(14(24)25)17-16(28)18-12(15(26)27)6-7-13(22)23/h9,11-12H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H2,17,18,28)/t11-,12+/m0/s1
InChIKeyGKIWCYKXINEBSJ-NWDGAFQWSA-N
MW399.40 g/mol
LogP0.08
Rot. Bonds13

About (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 170047972) has the molecular formula C16H25N5O7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
PubChem CID170047972
Molecular FormulaC16H25N5O7
Molecular Weight399.40 g/mol
Exact Mass399.18
IUPAC Name(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
SMILESCCc1cn(CCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C16H25N5O7/c1-2-10-9-21(20-19-10)8-4-3-5-11(14(24)25)17-16(28)18-12(15(26)27)6-7-13(22)23/h9,11-12H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H2,17,18,28)/t11-,12+/m0/s1
InChIKeyGKIWCYKXINEBSJ-NWDGAFQWSA-N
XLogP0.08
TPSA183.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138606017
(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078855
(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
CID 58038762
CID 58038762
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
CID 153411113
2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155322998
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid
CID 139314097
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 144721884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid (CID 170047972) is (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid is CCc1cn(CCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)nn1.
What is the InChIKey of (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is GKIWCYKXINEBSJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H25N5O7/c1-2-10-9-21(20-19-10)8-4-3-5-11(14(24)25)17-16(28)18-12(15(26)27)6-7-13(22)23/h9,11-12H,2-8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H2,17,18,28)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 399.40 g/mol, XLogP of 0.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 170047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).