ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate

C25H34N6O7 — CID 70094873

IUPACethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C25H34N6O7/c1-5-36-22(34)19-12-9-13-30(19)23-27-29-31(28-23)15-20(32)18(14-21(33)38-25(2,3)4)26-24(35)37-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,26,35)/t18?,19-/m1/s1
InChIKeySGXFFKDWFWXPCA-MUMRKEEXSA-N
MW530.58 g/mol
LogP1.80
Rot. Bonds11

About ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate (PubChem CID 70094873) has the molecular formula C25H34N6O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate
PubChem CID70094873
Molecular FormulaC25H34N6O7
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Nameethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C25H34N6O7/c1-5-36-22(34)19-12-9-13-30(19)23-27-29-31(28-23)15-20(32)18(14-21(33)38-25(2,3)4)26-24(35)37-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,26,35)/t18?,19-/m1/s1
InChIKeySGXFFKDWFWXPCA-MUMRKEEXSA-N
XLogP1.80
TPSA154.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22881317
tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70092372
tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70090967
tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70088819
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70093182
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate (CID 70094873) is ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate?
The InChIKey is SGXFFKDWFWXPCA-MUMRKEEXSA-N. The full InChI is InChI=1S/C25H34N6O7/c1-5-36-22(34)19-12-9-13-30(19)23-27-29-31(28-23)15-20(32)18(14-21(33)38-25(2,3)4)26-24(35)37-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,26,35)/t18?,19-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70094873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).