3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate

C25H39N3O8 — CID 166459367

IUPAC3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(C)(C)C(NC(=O)Oc2ccccc2)C(=O)O)CC1.COC=O
InChIInChI=1S/C23H35N3O6.C2H4O2/c1-22(2,3)32-21(30)26-15-13-25(14-16-26)12-11-23(4,5)18(19(27)28)24-20(29)31-17-9-7-6-8-10-17;1-4-2-3/h6-10,18H,11-16H2,1-5H3,(H,24,29)(H,27,28);2H,1H3
InChIKeySIFSWFLUGKNWHJ-UHFFFAOYSA-N
MW509.60 g/mol
LogP2.99
Rot. Bonds8

About 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate

3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate (PubChem CID 166459367) has the molecular formula C25H39N3O8 and a molecular weight of 509.60 g/mol. Its IUPAC name is 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate.

Molecular Properties

Compound Name3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate
PubChem CID166459367
Molecular FormulaC25H39N3O8
Molecular Weight509.60 g/mol
Exact Mass509.27
IUPAC Name3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(C)(C)C(NC(=O)Oc2ccccc2)C(=O)O)CC1.COC=O
InChIInChI=1S/C23H35N3O6.C2H4O2/c1-22(2,3)32-21(30)26-15-13-25(14-16-26)12-11-23(4,5)18(19(27)28)24-20(29)31-17-9-7-6-8-10-17;1-4-2-3/h6-10,18H,11-16H2,1-5H3,(H,24,29)(H,27,28);2H,1H3
InChIKeySIFSWFLUGKNWHJ-UHFFFAOYSA-N
XLogP2.99
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725114
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
CID 170613139
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate
CID 166459198
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid
CID 67083997
tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
CID 175042530

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate?
The IUPAC name of 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate (CID 166459367) is 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate.
What is the SMILES notation for 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate?
The canonical SMILES for 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate is CC(C)(C)OC(=O)N1CCN(CCC(C)(C)C(NC(=O)Oc2ccccc2)C(=O)O)CC1.COC=O.
What is the InChIKey of 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate?
The InChIKey is SIFSWFLUGKNWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6.C2H4O2/c1-22(2,3)32-21(30)26-15-13-25(14-16-26)12-11-23(4,5)18(19(27)28)24-20(29)31-17-9-7-6-8-10-17;1-4-2-3/h6-10,18H,11-16H2,1-5H3,(H,24,29)(H,27,28);2H,1H3.
What are the key properties of 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate?
3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate has a molecular weight of 509.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate is sourced from PubChem (CID 166459367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).