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

C25H36N6O8S — CID 71422914

IUPAC2-[[(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H36N6O8S/c1-40-10-8-17(23(37)28-13-21(34)35)29-24(38)19-3-2-9-31(19)25(39)18(12-20(27)33)30-22(36)16(26)11-14-4-6-15(32)7-5-14/h4-7,16-19,32H,2-3,8-13,26H2,1H3,(H2,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)/t16-,17-,18-,19-/m0/s1
InChIKeySKDGFVUCJTUSIE-VJANTYMQSA-N
MW580.66 g/mol
LogP-1.95
Rot. Bonds15

About 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

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 (PubChem CID 71422914) has the molecular formula C25H36N6O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID71422914
Molecular FormulaC25H36N6O8S
Molecular Weight580.66 g/mol
Exact Mass580.23
IUPAC Name2-[[(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H36N6O8S/c1-40-10-8-17(23(37)28-13-21(34)35)29-24(38)19-3-2-9-31(19)25(39)18(12-20(27)33)30-22(36)16(26)11-14-4-6-15(32)7-5-14/h4-7,16-19,32H,2-3,8-13,26H2,1H3,(H2,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)/t16-,17-,18-,19-/m0/s1
InChIKeySKDGFVUCJTUSIE-VJANTYMQSA-N
XLogP-1.95
TPSA234.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-amino-4-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251588
1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 13174931
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
5-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952283
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18484246
(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
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 11480243
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 175928777
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742200
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18744590
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is SKDGFVUCJTUSIE-VJANTYMQSA-N. The full InChI is InChI=1S/C25H36N6O8S/c1-40-10-8-17(23(37)28-13-21(34)35)29-24(38)19-3-2-9-31(19)25(39)18(12-20(27)33)30-22(36)16(26)11-14-4-6-15(32)7-5-14/h4-7,16-19,32H,2-3,8-13,26H2,1H3,(H2,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)/t16-,17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.66 g/mol, XLogP of -1.95, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).