(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C30H40N6O9S — CID 70324842

IUPAC(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCSCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C30H40N6O9S/c1-4-5-10-26(37)34(27(21(2)3)29(38)39)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-35(32-28)20-44-30(40)43-15-17-46-18-16-45-36(41)42/h6-9,11-14,21,27,41-42H,4-5,10,15-20H2,1-3H3,(H,38,39)/t27-/m0/s1
InChIKeyDYSNWGPGNDWGDE-MHZLTWQESA-N
MW660.75 g/mol
LogP4.49
Rot. Bonds19

About (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 70324842) has the molecular formula C30H40N6O9S and a molecular weight of 660.75 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID70324842
Molecular FormulaC30H40N6O9S
Molecular Weight660.75 g/mol
Exact Mass660.26
IUPAC Name(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCSCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C30H40N6O9S/c1-4-5-10-26(37)34(27(21(2)3)29(38)39)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-35(32-28)20-44-30(40)43-15-17-46-18-16-45-36(41)42/h6-9,11-14,21,27,41-42H,4-5,10,15-20H2,1-3H3,(H,38,39)/t27-/m0/s1
InChIKeyDYSNWGPGNDWGDE-MHZLTWQESA-N
XLogP4.49
TPSA189.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324417
(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 11606908
(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 169444524
(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324848
(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324665
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
(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
[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
CID 143266838
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 70324842) is (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCSCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is DYSNWGPGNDWGDE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H40N6O9S/c1-4-5-10-26(37)34(27(21(2)3)29(38)39)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)28-31-33-35(32-28)20-44-30(40)43-15-17-46-18-16-45-36(41)42/h6-9,11-14,21,27,41-42H,4-5,10,15-20H2,1-3H3,(H,38,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 660.75 g/mol, XLogP of 4.49, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 70324842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).