(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide

C30H42N6O7S — CID 54509920

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(N)=O)cc1OC
InChIInChI=1S/C30H42N6O7S/c1-18(34-29(40)21(31)14-20-10-11-24(42-2)25(16-20)43-3)28(39)33-17-26(37)35-23(15-19-8-6-5-7-9-19)30(41)36-22(27(32)38)12-13-44-4/h5-11,16,18,21-23H,12-15,17,31H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40)(H,35,37)(H,36,41)/t18-,21+,22+,23+/m1/s1
InChIKeyYIJSZHXDFXGAAD-PVSGBFIBSA-N
MW630.77 g/mol
LogP-0.35
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide (PubChem CID 54509920) has the molecular formula C30H42N6O7S and a molecular weight of 630.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
PubChem CID54509920
Molecular FormulaC30H42N6O7S
Molecular Weight630.77 g/mol
Exact Mass630.28
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(N)=O)cc1OC
InChIInChI=1S/C30H42N6O7S/c1-18(34-29(40)21(31)14-20-10-11-24(42-2)25(16-20)43-3)28(39)33-17-26(37)35-23(15-19-8-6-5-7-9-19)30(41)36-22(27(32)38)12-13-44-4/h5-11,16,18,21-23H,12-15,17,31H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40)(H,35,37)(H,36,41)/t18-,21+,22+,23+/m1/s1
InChIKeyYIJSZHXDFXGAAD-PVSGBFIBSA-N
XLogP-0.35
TPSA203.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 54165474
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide
CID 15024404
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 56661364
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71407994
(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 73351570
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide (CID 54509920) is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide is COc1ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(N)=O)cc1OC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?
The InChIKey is YIJSZHXDFXGAAD-PVSGBFIBSA-N. The full InChI is InChI=1S/C30H42N6O7S/c1-18(34-29(40)21(31)14-20-10-11-24(42-2)25(16-20)43-3)28(39)33-17-26(37)35-23(15-19-8-6-5-7-9-19)30(41)36-22(27(32)38)12-13-44-4/h5-11,16,18,21-23H,12-15,17,31H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40)(H,35,37)(H,36,41)/t18-,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide has a molecular weight of 630.77 g/mol, XLogP of -0.35, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 54509920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).