(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C31H40N8O8S2 — CID 129273544

IUPAC(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)OCCC[C@H](C(=O)O)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1
InChIInChI=1S/C31H40N8O8S2/c1-19(2)16-27(26(29-34-38-39-35-29)18-21-9-13-23(14-10-21)49(4,45)46)31(42)47-15-5-6-24(30(40)41)25(28-32-36-37-33-28)17-20-7-11-22(12-8-20)48(3,43)44/h7-14,19,24-27H,5-6,15-18H2,1-4H3,(H,40,41)(H,32,33,36,37)(H,34,35,38,39)/t24-,25-,26-,27-/m0/s1
InChIKeyAPHXHFGGZXUINS-FWEHEUNISA-N
MW716.84 g/mol
LogP2.56
Rot. Bonds18

About (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 129273544) has the molecular formula C31H40N8O8S2 and a molecular weight of 716.84 g/mol. Its IUPAC name is (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID129273544
Molecular FormulaC31H40N8O8S2
Molecular Weight716.84 g/mol
Exact Mass716.24
IUPAC Name(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)OCCC[C@H](C(=O)O)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1
InChIInChI=1S/C31H40N8O8S2/c1-19(2)16-27(26(29-34-38-39-35-29)18-21-9-13-23(14-10-21)49(4,45)46)31(42)47-15-5-6-24(30(40)41)25(28-32-36-37-33-28)17-20-7-11-22(12-8-20)48(3,43)44/h7-14,19,24-27H,5-6,15-18H2,1-4H3,(H,40,41)(H,32,33,36,37)(H,34,35,38,39)/t24-,25-,26-,27-/m0/s1
InChIKeyAPHXHFGGZXUINS-FWEHEUNISA-N
XLogP2.56
TPSA240.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
CID 144957501
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240303
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 129273556

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 129273544) is (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC(C)C[C@H](C(=O)OCCC[C@H](C(=O)O)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1)[C@H](Cc1ccc(S(C)(=O)=O)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is APHXHFGGZXUINS-FWEHEUNISA-N. The full InChI is InChI=1S/C31H40N8O8S2/c1-19(2)16-27(26(29-34-38-39-35-29)18-21-9-13-23(14-10-21)49(4,45)46)31(42)47-15-5-6-24(30(40)41)25(28-32-36-37-33-28)17-20-7-11-22(12-8-20)48(3,43)44/h7-14,19,24-27H,5-6,15-18H2,1-4H3,(H,40,41)(H,32,33,36,37)(H,34,35,38,39)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 716.84 g/mol, XLogP of 2.56, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 129273544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).