2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid

C39H41Cl2N5O8S — CID 67356718

IUPAC2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C39H41Cl2N5O8S/c1-54-39(53)33(19-24-9-13-27(14-10-24)43-34(47)15-16-35(48)44-32(38(51)52)22-28-8-5-17-55-28)46-37(50)31(18-23-6-3-2-4-7-23)45-36(49)30(42)20-25-11-12-26(40)21-29(25)41/h2-14,17,21,30-33H,15-16,18-20,22,42H2,1H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)
InChIKeyMKEVETHFUICVGW-UHFFFAOYSA-N
MW810.76 g/mol
LogP4.08
Rot. Bonds19

About 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid

2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 67356718) has the molecular formula C39H41Cl2N5O8S and a molecular weight of 810.76 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID67356718
Molecular FormulaC39H41Cl2N5O8S
Molecular Weight810.76 g/mol
Exact Mass809.21
IUPAC Name2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C39H41Cl2N5O8S/c1-54-39(53)33(19-24-9-13-27(14-10-24)43-34(47)15-16-35(48)44-32(38(51)52)22-28-8-5-17-55-28)46-37(50)31(18-23-6-3-2-4-7-23)45-36(49)30(42)20-25-11-12-26(40)21-29(25)41/h2-14,17,21,30-33H,15-16,18-20,22,42H2,1H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)
InChIKeyMKEVETHFUICVGW-UHFFFAOYSA-N
XLogP4.08
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.76
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90944703
N-[4-[(2S)-2-[[(2R)-2-[[(2S)-3-[4-(4-chlorophenyl)phenyl]-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]phenyl]-N'-[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
CID 143947248
2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 143947617
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 88722035
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 175713901

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 67356718) is 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid is COC(=O)C(Cc1ccc(NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is MKEVETHFUICVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl2N5O8S/c1-54-39(53)33(19-24-9-13-27(14-10-24)43-34(47)15-16-35(48)44-32(38(51)52)22-28-8-5-17-55-28)46-37(50)31(18-23-6-3-2-4-7-23)45-36(49)30(42)20-25-11-12-26(40)21-29(25)41/h2-14,17,21,30-33H,15-16,18-20,22,42H2,1H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52).
What are the key properties of 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid?
2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 810.76 g/mol, XLogP of 4.08, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 67356718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).