4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid

C30H37N7O6Si — CID 70304124

IUPAC4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid
SMILESC[Si](C)(C)CCOCn1ccnc1-c1cccc(Cc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C30H37N7O6Si/c1-44(2,3)15-14-42-21-36-13-12-31-29(36)24-11-7-10-23(16-24)17-27-33-35-37(34-27)19-26(38)25(18-28(39)40)32-30(41)43-20-22-8-5-4-6-9-22/h4-13,16,25H,14-15,17-21H2,1-3H3,(H,32,41)(H,39,40)
InChIKeyFGLPXBMKHTYLNV-UHFFFAOYSA-N
MW619.76 g/mol
LogP3.78
Rot. Bonds16

About 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid (PubChem CID 70304124) has the molecular formula C30H37N7O6Si and a molecular weight of 619.76 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid
PubChem CID70304124
Molecular FormulaC30H37N7O6Si
Molecular Weight619.76 g/mol
Exact Mass619.26
IUPAC Name4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid
SMILESC[Si](C)(C)CCOCn1ccnc1-c1cccc(Cc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C30H37N7O6Si/c1-44(2,3)15-14-42-21-36-13-12-31-29(36)24-11-7-10-23(16-24)17-27-33-35-37(34-27)19-26(38)25(18-28(39)40)32-30(41)43-20-22-8-5-4-6-9-22/h4-13,16,25H,14-15,17-21H2,1-3H3,(H,32,41)(H,39,40)
InChIKeyFGLPXBMKHTYLNV-UHFFFAOYSA-N
XLogP3.78
TPSA163.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726196
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70088819
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
CID 22614783

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid?
The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid (CID 70304124) is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid.
What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid?
The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid is C[Si](C)(C)CCOCn1ccnc1-c1cccc(Cc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1.
What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid?
The InChIKey is FGLPXBMKHTYLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6Si/c1-44(2,3)15-14-42-21-36-13-12-31-29(36)24-11-7-10-23(16-24)17-27-33-35-37(34-27)19-26(38)25(18-28(39)40)32-30(41)43-20-22-8-5-4-6-9-22/h4-13,16,25H,14-15,17-21H2,1-3H3,(H,32,41)(H,39,40).
What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid?
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid has a molecular weight of 619.76 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid is sourced from PubChem (CID 70304124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).