ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

C32H47N5O8 — CID 122617266

IUPACditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
SMILESCc1ccc(-c2cn(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C32H47N5O8/c1-20-11-13-21(14-12-20)24-18-37(36-35-24)19-25(38)33-23(17-27(40)44-31(5,6)7)28(41)34-22(29(42)45-32(8,9)10)15-16-26(39)43-30(2,3)4/h11-14,18,22-23H,15-17,19H2,1-10H3,(H,33,38)(H,34,41)/t22-,23-/m0/s1
InChIKeyGQXWAWYSAPVISN-GOTSBHOMSA-N
MW629.76 g/mol
LogP3.42
Rot. Bonds12

About ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 122617266) has the molecular formula C32H47N5O8 and a molecular weight of 629.76 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
PubChem CID122617266
Molecular FormulaC32H47N5O8
Molecular Weight629.76 g/mol
Exact Mass629.34
IUPAC Nameditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
SMILESCc1ccc(-c2cn(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C32H47N5O8/c1-20-11-13-21(14-12-20)24-18-37(36-35-24)19-25(38)33-23(17-27(40)44-31(5,6)7)28(41)34-22(29(42)45-32(8,9)10)15-16-26(39)43-30(2,3)4/h11-14,18,22-23H,15-17,19H2,1-10H3,(H,33,38)(H,34,41)/t22-,23-/m0/s1
InChIKeyGQXWAWYSAPVISN-GOTSBHOMSA-N
XLogP3.42
TPSA167.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (CID 122617266) is ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is Cc1ccc(-c2cn(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is GQXWAWYSAPVISN-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H47N5O8/c1-20-11-13-21(14-12-20)24-18-37(36-35-24)19-25(38)33-23(17-27(40)44-31(5,6)7)28(41)34-22(29(42)45-32(8,9)10)15-16-26(39)43-30(2,3)4/h11-14,18,22-23H,15-17,19H2,1-10H3,(H,33,38)(H,34,41)/t22-,23-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 629.76 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-2-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 122617266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).