[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid

C22H23N7O6 — CID 89465242

IUPAC[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@H](C)NC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N7O6/c1-11(23-21(32)33)19(30)25-15-7-3-13(4-8-15)17-18(28-29-27-17)14-5-9-16(10-6-14)26-20(31)12(2)24-22(34)35/h3-12,23-24H,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29)/t11-,12-/m0/s1
InChIKeyWKJVYNJUHGFGMF-RYUDHWBXSA-N
MW481.47 g/mol
LogP2.33
Rot. Bonds8

About [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 89465242) has the molecular formula C22H23N7O6 and a molecular weight of 481.47 g/mol. Its IUPAC name is [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid
PubChem CID89465242
Molecular FormulaC22H23N7O6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@H](C)NC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N7O6/c1-11(23-21(32)33)19(30)25-15-7-3-13(4-8-15)17-18(28-29-27-17)14-5-9-16(10-6-14)26-20(31)12(2)24-22(34)35/h3-12,23-24H,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29)/t11-,12-/m0/s1
InChIKeyWKJVYNJUHGFGMF-RYUDHWBXSA-N
XLogP2.33
TPSA198.43 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 52.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid (CID 89465242) is [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@H](C)NC(=O)O)cc2)cc1.
What is the InChIKey of [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is WKJVYNJUHGFGMF-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H23N7O6/c1-11(23-21(32)33)19(30)25-15-7-3-13(4-8-15)17-18(28-29-27-17)14-5-9-16(10-6-14)26-20(31)12(2)24-22(34)35/h3-12,23-24H,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 481.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 89465242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).