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

C31H42N6O9 — CID 70324417

IUPAC(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H42N6O9/c1-4-5-13-27(38)35(28(22(2)3)30(39)40)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)29-32-34-36(33-29)21-45-31(41)44-18-9-6-10-19-46-37(42)43/h7-8,11-12,14-17,22,28,42-43H,4-6,9-10,13,18-21H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyFXGOSMRIHJRPEU-NDEPHWFRSA-N
MW642.71 g/mol
LogP4.93
Rot. Bonds19

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

(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 70324417) has the molecular formula C31H42N6O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID70324417
Molecular FormulaC31H42N6O9
Molecular Weight642.71 g/mol
Exact Mass642.30
IUPAC Name(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H42N6O9/c1-4-5-13-27(38)35(28(22(2)3)30(39)40)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)29-32-34-36(33-29)21-45-31(41)44-18-9-6-10-19-46-37(42)43/h7-8,11-12,14-17,22,28,42-43H,4-6,9-10,13,18-21H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyFXGOSMRIHJRPEU-NDEPHWFRSA-N
XLogP4.93
TPSA189.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324842
(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
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324665
(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
[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate
CID 70324653
[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
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 (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 70324417) is (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCCCON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is FXGOSMRIHJRPEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N6O9/c1-4-5-13-27(38)35(28(22(2)3)30(39)40)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)29-32-34-36(33-29)21-45-31(41)44-18-9-6-10-19-46-37(42)43/h7-8,11-12,14-17,22,28,42-43H,4-6,9-10,13,18-21H2,1-3H3,(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 642.71 g/mol, XLogP of 4.93, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 70324417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).