2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid

C24H33N5O7 — CID 71271550

IUPAC2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1ccc(-c2cn(CC(=O)N[C@@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m1/s1
InChIKeyQDANDHILWDHURS-QNSVNVJESA-N
MW503.56 g/mol
LogP1.38
Rot. Bonds13

About 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid

2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid (PubChem CID 71271550) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
PubChem CID71271550
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1ccc(-c2cn(CC(=O)N[C@@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m1/s1
InChIKeyQDANDHILWDHURS-QNSVNVJESA-N
XLogP1.38
TPSA172.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid (CID 71271550) is 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid is Cc1ccc(-c2cn(CC(=O)N[C@@H](CNC(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
The InChIKey is QDANDHILWDHURS-QNSVNVJESA-N. The full InChI is InChI=1S/C24H33N5O7/c1-15-5-7-16(8-6-15)19-13-29(28-27-19)14-20(30)26-17(11-22(33)36-24(2,3)4)12-25-18(23(34)35)9-10-21(31)32/h5-8,13,17-18,25H,9-12,14H2,1-4H3,(H,26,30)(H,31,32)(H,34,35)/t17-,18?/m1/s1.
What are the key properties of 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid?
2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid has a molecular weight of 503.56 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]pentanedioic acid is sourced from PubChem (CID 71271550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).