2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C32H46N6O13 — CID 13385160

IUPAC2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C32H46N6O13/c1-15(2)11-20(28(46)36-22(32(50)51)14-25(43)44)34-29(47)21(12-17-6-8-18(40)9-7-17)35-30(48)23-5-4-10-38(23)31(49)26(16(3)39)37-27(45)19(33)13-24(41)42/h6-9,15-16,19-23,26,39-40H,4-5,10-14,33H2,1-3H3,(H,34,47)(H,35,48)(H,36,46)(H,37,45)(H,41,42)(H,43,44)(H,50,51)
InChIKeyKYYUVJPPKQOSFL-UHFFFAOYSA-N
MW722.75 g/mol
LogP-2.35
Rot. Bonds19

About 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 13385160) has the molecular formula C32H46N6O13 and a molecular weight of 722.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID13385160
Molecular FormulaC32H46N6O13
Molecular Weight722.75 g/mol
Exact Mass722.31
IUPAC Name2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C32H46N6O13/c1-15(2)11-20(28(46)36-22(32(50)51)14-25(43)44)34-29(47)21(12-17-6-8-18(40)9-7-17)35-30(48)23-5-4-10-38(23)31(49)26(16(3)39)37-27(45)19(33)13-24(41)42/h6-9,15-16,19-23,26,39-40H,4-5,10-14,33H2,1-3H3,(H,34,47)(H,35,48)(H,36,46)(H,37,45)(H,41,42)(H,43,44)(H,50,51)
InChIKeyKYYUVJPPKQOSFL-UHFFFAOYSA-N
XLogP-2.35
TPSA315.09 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 5-2.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 71343719
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 71377839
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10054605
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301829
3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 75988613
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 10210596
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71366195
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 11480261
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18300314
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19941546
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10307503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 13385160) is 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is KYYUVJPPKQOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O13/c1-15(2)11-20(28(46)36-22(32(50)51)14-25(43)44)34-29(47)21(12-17-6-8-18(40)9-7-17)35-30(48)23-5-4-10-38(23)31(49)26(16(3)39)37-27(45)19(33)13-24(41)42/h6-9,15-16,19-23,26,39-40H,4-5,10-14,33H2,1-3H3,(H,34,47)(H,35,48)(H,36,46)(H,37,45)(H,41,42)(H,43,44)(H,50,51).
What are the key properties of 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 722.75 g/mol, XLogP of -2.35, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 13385160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).