(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid

C22H27N5O7 — CID 159563641

IUPAC(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C22H27N5O7/c23-22(34)14(6-10-20(30)31)12-18(28)17(8-11-21(32)33)24-19(29)9-7-15-13-27(26-25-15)16-4-2-1-3-5-16/h1-5,13-14,17H,6-12H2,(H2,23,34)(H,24,29)(H,30,31)(H,32,33)/t14-,17+/m1/s1
InChIKeyOLUZYYVDGYTMGE-PBHICJAKSA-N
MW473.49 g/mol
LogP0.47
Rot. Bonds15

About (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid

(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid (PubChem CID 159563641) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid.

Molecular Properties

Compound Name(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid
PubChem CID159563641
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C22H27N5O7/c23-22(34)14(6-10-20(30)31)12-18(28)17(8-11-21(32)33)24-19(29)9-7-15-13-27(26-25-15)16-4-2-1-3-5-16/h1-5,13-14,17H,6-12H2,(H2,23,34)(H,24,29)(H,30,31)(H,32,33)/t14-,17+/m1/s1
InChIKeyOLUZYYVDGYTMGE-PBHICJAKSA-N
XLogP0.47
TPSA194.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
CID 102497971
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(5-phenylfuran-3-yl)propanoylamino]decanedioic acid
CID 153186606
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid?
The IUPAC name of (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid (CID 159563641) is (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid.
What is the SMILES notation for (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid?
The canonical SMILES for (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid is NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid?
The InChIKey is OLUZYYVDGYTMGE-PBHICJAKSA-N. The full InChI is InChI=1S/C22H27N5O7/c23-22(34)14(6-10-20(30)31)12-18(28)17(8-11-21(32)33)24-19(29)9-7-15-13-27(26-25-15)16-4-2-1-3-5-16/h1-5,13-14,17H,6-12H2,(H2,23,34)(H,24,29)(H,30,31)(H,32,33)/t14-,17+/m1/s1.
What are the key properties of (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid?
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid has a molecular weight of 473.49 g/mol, XLogP of 0.47, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid is sourced from PubChem (CID 159563641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).