methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C27H34ClN3O6S — CID 11801054

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C27H34ClN3O6S/c1-16(2)23(31-24(33)19-15-18(28)10-11-22(19)32)26(35)30-21(14-17-8-6-5-7-9-17)25(34)29-20(12-13-38-4)27(36)37-3/h5-11,15-16,20-21,23,32H,12-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,33)/t20-,21-,23-/m0/s1
InChIKeyRHTLMXRIIOSTQL-FUDKSRODSA-N
MW564.10 g/mol
LogP2.94
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 11801054) has the molecular formula C27H34ClN3O6S and a molecular weight of 564.10 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID11801054
Molecular FormulaC27H34ClN3O6S
Molecular Weight564.10 g/mol
Exact Mass563.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C27H34ClN3O6S/c1-16(2)23(31-24(33)19-15-18(28)10-11-22(19)32)26(35)30-21(14-17-8-6-5-7-9-17)25(34)29-20(12-13-38-4)27(36)37-3/h5-11,15-16,20-21,23,32H,12-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,33)/t20-,21-,23-/m0/s1
InChIKeyRHTLMXRIIOSTQL-FUDKSRODSA-N
XLogP2.94
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10602734
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
CID 162650060
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55936922
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 11801054) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RHTLMXRIIOSTQL-FUDKSRODSA-N. The full InChI is InChI=1S/C27H34ClN3O6S/c1-16(2)23(31-24(33)19-15-18(28)10-11-22(19)32)26(35)30-21(14-17-8-6-5-7-9-17)25(34)29-20(12-13-38-4)27(36)37-3/h5-11,15-16,20-21,23,32H,12-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,33)/t20-,21-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 564.10 g/mol, XLogP of 2.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11801054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).