1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C30H40N6O6S — CID 13174931

IUPAC1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)
InChIKeyUIRWGVLTPPSGEN-UHFFFAOYSA-N
MW612.75 g/mol
LogP-0.18
Rot. Bonds15

About 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 13174931) has the molecular formula C30H40N6O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID13174931
Molecular FormulaC30H40N6O6S
Molecular Weight612.75 g/mol
Exact Mass612.27
IUPAC Name1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)
InChIKeyUIRWGVLTPPSGEN-UHFFFAOYSA-N
XLogP-0.18
TPSA196.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 11578919
(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
2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 71422914
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 19998693
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
(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
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19955066
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 6442055
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18744590
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 175905580

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 13174931) is 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UIRWGVLTPPSGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40).
What are the key properties of 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 612.75 g/mol, XLogP of -0.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 13174931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).