(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

C26H35Cl2N3O5S — CID 45261457

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C)C(=O)O.Cl
InChIInChI=1S/C26H34ClN3O5S.ClH/c1-16(2)23(28-15-18-14-19(27)9-10-22(18)31)25(33)30-21(13-17-7-5-4-6-8-17)24(32)29-20(26(34)35)11-12-36-3;/h4-10,14,16,20-21,23,28,31H,11-13,15H2,1-3H3,(H,29,32)(H,30,33)(H,34,35);1H/t20-,21-,23-;/m0./s1
InChIKeyGZUBEOJWWZPJDR-XCZLHMEYSA-N
MW572.56 g/mol
LogP3.63
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (PubChem CID 45261457) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
PubChem CID45261457
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C)C(=O)O.Cl
InChIInChI=1S/C26H34ClN3O5S.ClH/c1-16(2)23(28-15-18-14-19(27)9-10-22(18)31)25(33)30-21(13-17-7-5-4-6-8-17)24(32)29-20(26(34)35)11-12-36-3;/h4-10,14,16,20-21,23,28,31H,11-13,15H2,1-3H3,(H,29,32)(H,30,33)(H,34,35);1H/t20-,21-,23-;/m0./s1
InChIKeyGZUBEOJWWZPJDR-XCZLHMEYSA-N
XLogP3.63
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (CID 45261457) is (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The InChIKey is GZUBEOJWWZPJDR-XCZLHMEYSA-N. The full InChI is InChI=1S/C26H34ClN3O5S.ClH/c1-16(2)23(28-15-18-14-19(27)9-10-22(18)31)25(33)30-21(13-17-7-5-4-6-8-17)24(32)29-20(26(34)35)11-12-36-3;/h4-10,14,16,20-21,23,28,31H,11-13,15H2,1-3H3,(H,29,32)(H,30,33)(H,34,35);1H/t20-,21-,23-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride has a molecular weight of 572.56 g/mol, XLogP of 3.63, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is sourced from PubChem (CID 45261457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).