(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid

C26H45N3O6S2 — CID 173175447

IUPAC(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid
SMILESCC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@](CCS(C)(=O)=O)(C(=O)O)C(C)C)NC[C@H](N)CS
InChIInChI=1S/C26H45N3O6S2/c1-6-19(4)22(28-15-21(27)17-36)16-35-23(14-20-10-8-7-9-11-20)24(30)29-26(18(2)3,25(31)32)12-13-37(5,33)34/h7-11,18-19,21-23,28,36H,6,12-17,27H2,1-5H3,(H,29,30)(H,31,32)/t19-,21+,22-,23+,26-/m1/s1
InChIKeyCJZMMOMEVNSVLL-RDFVAKDXSA-N
MW559.80 g/mol
LogP1.91
Rot. Bonds18

About (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid

(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid (PubChem CID 173175447) has the molecular formula C26H45N3O6S2 and a molecular weight of 559.80 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid
PubChem CID173175447
Molecular FormulaC26H45N3O6S2
Molecular Weight559.80 g/mol
Exact Mass559.27
IUPAC Name(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid
SMILESCC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@](CCS(C)(=O)=O)(C(=O)O)C(C)C)NC[C@H](N)CS
InChIInChI=1S/C26H45N3O6S2/c1-6-19(4)22(28-15-21(27)17-36)16-35-23(14-20-10-8-7-9-11-20)24(30)29-26(18(2)3,25(31)32)12-13-37(5,33)34/h7-11,18-19,21-23,28,36H,6,12-17,27H2,1-5H3,(H,29,30)(H,31,32)/t19-,21+,22-,23+,26-/m1/s1
InChIKeyCJZMMOMEVNSVLL-RDFVAKDXSA-N
XLogP1.91
TPSA147.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.80
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid (CID 173175447) is (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid is CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@](CCS(C)(=O)=O)(C(=O)O)C(C)C)NC[C@H](N)CS.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid?
The InChIKey is CJZMMOMEVNSVLL-RDFVAKDXSA-N. The full InChI is InChI=1S/C26H45N3O6S2/c1-6-19(4)22(28-15-21(27)17-36)16-35-23(14-20-10-8-7-9-11-20)24(30)29-26(18(2)3,25(31)32)12-13-37(5,33)34/h7-11,18-19,21-23,28,36H,6,12-17,27H2,1-5H3,(H,29,30)(H,31,32)/t19-,21+,22-,23+,26-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid?
(2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid has a molecular weight of 559.80 g/mol, XLogP of 1.91, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2S,3R)-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-3-methyl-2-(2-methylsulfonylethyl)butanoic acid is sourced from PubChem (CID 173175447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).