(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene

C46H51N5O7S — CID 143947420

IUPAC(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene
SMILESCN[C@H](Cc1cccs1)C(=O)NCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NCCC=O)c1ccc(OCC=O)cc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H39N5O7S.C13H12/c1-34-28(21-26-9-5-20-46-26)31(42)36-22-29(41)37-27(15-10-23-7-3-2-4-8-23)32(43)38-30(33(44)35-16-6-17-39)24-11-13-25(14-12-24)45-19-18-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-9,11-14,17-18,20,27-28,30,34H,6,10,15-16,19,21-22H2,1H3,(H,35,44)(H,36,42)(H,37,41)(H,38,43);2-10H,1H3/t27-,28-,30+;/m1./s1
InChIKeyOVHKPBALNFEUQX-GXBZFFFVSA-N
MW818.01 g/mol
LogP4.91
Rot. Bonds21

About (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene

(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene (PubChem CID 143947420) has the molecular formula C46H51N5O7S and a molecular weight of 818.01 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene
PubChem CID143947420
Molecular FormulaC46H51N5O7S
Molecular Weight818.01 g/mol
Exact Mass817.35
IUPAC Name(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene
SMILESCN[C@H](Cc1cccs1)C(=O)NCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NCCC=O)c1ccc(OCC=O)cc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H39N5O7S.C13H12/c1-34-28(21-26-9-5-20-46-26)31(42)36-22-29(41)37-27(15-10-23-7-3-2-4-8-23)32(43)38-30(33(44)35-16-6-17-39)24-11-13-25(14-12-24)45-19-18-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-9,11-14,17-18,20,27-28,30,34H,6,10,15-16,19,21-22H2,1H3,(H,35,44)(H,36,42)(H,37,41)(H,38,43);2-10H,1H3/t27-,28-,30+;/m1./s1
InChIKeyOVHKPBALNFEUQX-GXBZFFFVSA-N
XLogP4.91
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.01
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene with MolForge

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Related Compounds

2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene
CID 143947295
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
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
CID 70478138
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-(methylamino)-N-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-naphthalen-2-ylpropanamide
CID 140992725
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
N-[1-(4-methylphenoxy)propan-2-yl]-2-thiophen-2-ylacetamide
CID 47450824
N-benzyl-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110296909
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
CID 144699235
4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane
CID 170598145
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene?
The IUPAC name of (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene (CID 143947420) is (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene.
What is the SMILES notation for (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene?
The canonical SMILES for (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene is CN[C@H](Cc1cccs1)C(=O)NCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NCCC=O)c1ccc(OCC=O)cc1.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene?
The InChIKey is OVHKPBALNFEUQX-GXBZFFFVSA-N. The full InChI is InChI=1S/C33H39N5O7S.C13H12/c1-34-28(21-26-9-5-20-46-26)31(42)36-22-29(41)37-27(15-10-23-7-3-2-4-8-23)32(43)38-30(33(44)35-16-6-17-39)24-11-13-25(14-12-24)45-19-18-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-9,11-14,17-18,20,27-28,30,34H,6,10,15-16,19,21-22H2,1H3,(H,35,44)(H,36,42)(H,37,41)(H,38,43);2-10H,1H3/t27-,28-,30+;/m1./s1.
What are the key properties of (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene?
(2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene has a molecular weight of 818.01 g/mol, XLogP of 4.91, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2R)-2-(methylamino)-3-thiophen-2-ylpropanoyl]amino]acetyl]amino]-N-[(1S)-2-oxo-1-[4-(2-oxoethoxy)phenyl]-2-(3-oxopropylamino)ethyl]-4-phenylbutanamide;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143947420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).