methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate

C33H37N5O5 — CID 91295051

IUPACmethyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
SMILESCCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)OCc2ccccc2)[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C33H37N5O5/c1-5-6-16-29(39)38-31(34-35-36-38)28-15-11-10-14-27(28)26-19-17-24(18-20-26)21-37(30(23(2)3)32(40)42-4)33(41)43-22-25-12-8-7-9-13-25/h7-15,17-20,23,30H,5-6,16,21-22H2,1-4H3/t30-/m0/s1
InChIKeyGXJKDSHXYXDMIH-PMERELPUSA-N
MW583.69 g/mol
LogP6.17
Rot. Bonds12

About methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate

methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate (PubChem CID 91295051) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
PubChem CID91295051
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Namemethyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
SMILESCCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)OCc2ccccc2)[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C33H37N5O5/c1-5-6-16-29(39)38-31(34-35-36-38)28-15-11-10-14-27(28)26-19-17-24(18-20-26)21-37(30(23(2)3)32(40)42-4)33(41)43-22-25-12-8-7-9-13-25/h7-15,17-20,23,30H,5-6,16,21-22H2,1-4H3/t30-/m0/s1
InChIKeyGXJKDSHXYXDMIH-PMERELPUSA-N
XLogP6.17
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 59718057
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate (CID 91295051) is methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate is CCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)OCc2ccccc2)[C@H](C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate?
The InChIKey is GXJKDSHXYXDMIH-PMERELPUSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-5-6-16-29(39)38-31(34-35-36-38)28-15-11-10-14-27(28)26-19-17-24(18-20-26)21-37(30(23(2)3)32(40)42-4)33(41)43-22-25-12-8-7-9-13-25/h7-15,17-20,23,30H,5-6,16,21-22H2,1-4H3/t30-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate?
methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate has a molecular weight of 583.69 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate is sourced from PubChem (CID 91295051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).