ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate

C37H52N4O8 — CID 164941106

IUPACditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)Cc1ccc(OCc2ccccc2)c2ncnn12
InChIInChI=1S/C37H52N4O8/c1-34(2,3)47-30(43)17-20-37(21-18-31(44)48-35(4,5)6,22-19-32(45)49-36(7,8)9)40-29(42)23-27-15-16-28(33-38-25-39-41(27)33)46-24-26-13-11-10-12-14-26/h10-16,25H,17-24H2,1-9H3,(H,40,42)
InChIKeyULCMTYOAZGPMSZ-UHFFFAOYSA-N
MW680.84 g/mol
LogP6.07
Rot. Bonds15

About ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate

ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate (PubChem CID 164941106) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate
PubChem CID164941106
Molecular FormulaC37H52N4O8
Molecular Weight680.84 g/mol
Exact Mass680.38
IUPAC Nameditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)Cc1ccc(OCc2ccccc2)c2ncnn12
InChIInChI=1S/C37H52N4O8/c1-34(2,3)47-30(43)17-20-37(21-18-31(44)48-35(4,5)6,22-19-32(45)49-36(7,8)9)40-29(42)23-27-15-16-28(33-38-25-39-41(27)33)46-24-26-13-11-10-12-14-26/h10-16,25H,17-24H2,1-9H3,(H,40,42)
InChIKeyULCMTYOAZGPMSZ-UHFFFAOYSA-N
XLogP6.07
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate with MolForge

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Related Compounds

tert-butyl 2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetate
CID 155587149
tert-butyl 2-(8-phenylmethoxyimidazo[1,2-a]pyridin-5-yl)acetate
CID 155587102
[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate
CID 155587165
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
CID 166517927
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 66700357
[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate
CID 155587044
ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 102320843
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate?
The IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate (CID 164941106) is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate?
The canonical SMILES for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)Cc1ccc(OCc2ccccc2)c2ncnn12.
What is the InChIKey of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate?
The InChIKey is ULCMTYOAZGPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O8/c1-34(2,3)47-30(43)17-20-37(21-18-31(44)48-35(4,5)6,22-19-32(45)49-36(7,8)9)40-29(42)23-27-15-16-28(33-38-25-39-41(27)33)46-24-26-13-11-10-12-14-26/h10-16,25H,17-24H2,1-9H3,(H,40,42).
What are the key properties of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate?
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate has a molecular weight of 680.84 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate is sourced from PubChem (CID 164941106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).