2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid

C32H35N5O7 — CID 143947667

IUPAC2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILESCc1ccc(NC(=O)CCC(=O)NCC(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C32H35N5O7/c1-21-7-13-25(14-8-21)36-28(39)16-15-27(38)33-19-30(41)37-26(32(44)35-18-29(40)34-20-31(42)43)17-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,26H,15-20H2,1H3,(H,33,38)(H,34,40)(H,35,44)(H,36,39)(H,37,41)(H,42,43)/t26-/m1/s1
InChIKeyMGEOJEPGFYIEHL-AREMUKBSSA-N
MW601.66 g/mol
LogP1.54
Rot. Bonds15

About 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 143947667) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid
PubChem CID143947667
Molecular FormulaC32H35N5O7
Molecular Weight601.66 g/mol
Exact Mass601.25
IUPAC Name2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILESCc1ccc(NC(=O)CCC(=O)NCC(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C32H35N5O7/c1-21-7-13-25(14-8-21)36-28(39)16-15-27(38)33-19-30(41)37-26(32(44)35-18-29(40)34-20-31(42)43)17-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,26H,15-20H2,1H3,(H,33,38)(H,34,40)(H,35,44)(H,36,39)(H,37,41)(H,42,43)/t26-/m1/s1
InChIKeyMGEOJEPGFYIEHL-AREMUKBSSA-N
XLogP1.54
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 143947370
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
4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
CID 143947114
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid (CID 143947667) is 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid is Cc1ccc(NC(=O)CCC(=O)NCC(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is MGEOJEPGFYIEHL-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-21-7-13-25(14-8-21)36-28(39)16-15-27(38)33-19-30(41)37-26(32(44)35-18-29(40)34-20-31(42)43)17-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,26H,15-20H2,1H3,(H,33,38)(H,34,40)(H,35,44)(H,36,39)(H,37,41)(H,42,43)/t26-/m1/s1.
What are the key properties of 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 601.66 g/mol, XLogP of 1.54, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 143947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).