(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid

C29H41F2N5O10 — CID 56832543

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cccc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C29H41F2N5O10/c1-13(2)10-18(34-28(44)24(14(3)4)36-25(41)17(32)8-9-21(37)38)26(42)33-19(11-15-6-5-7-16(30)23(15)31)27(43)35-20(29(45)46)12-22(39)40/h5-7,13-14,17-20,24H,8-12,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)(H,45,46)/t17-,18-,19-,20-,24-/m0/s1
InChIKeyUSRYRPNRTKDUGF-HPGFDKJQSA-N
MW657.67 g/mol
LogP-0.10
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid (PubChem CID 56832543) has the molecular formula C29H41F2N5O10 and a molecular weight of 657.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid
PubChem CID56832543
Molecular FormulaC29H41F2N5O10
Molecular Weight657.67 g/mol
Exact Mass657.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cccc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C29H41F2N5O10/c1-13(2)10-18(34-28(44)24(14(3)4)36-25(41)17(32)8-9-21(37)38)26(42)33-19(11-15-6-5-7-16(30)23(15)31)27(43)35-20(29(45)46)12-22(39)40/h5-7,13-14,17-20,24H,8-12,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)(H,45,46)/t17-,18-,19-,20-,24-/m0/s1
InChIKeyUSRYRPNRTKDUGF-HPGFDKJQSA-N
XLogP-0.10
TPSA254.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 5-0.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]butanedioic acid
CID 56833222
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22737609
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 56832703
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175958851
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263867
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22700553
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56833219
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2,3-dibromophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56832540
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10129771
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 146682748
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid (CID 56832543) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cccc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid?
The InChIKey is USRYRPNRTKDUGF-HPGFDKJQSA-N. The full InChI is InChI=1S/C29H41F2N5O10/c1-13(2)10-18(34-28(44)24(14(3)4)36-25(41)17(32)8-9-21(37)38)26(42)33-19(11-15-6-5-7-16(30)23(15)31)27(43)35-20(29(45)46)12-22(39)40/h5-7,13-14,17-20,24H,8-12,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)(H,45,46)/t17-,18-,19-,20-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid has a molecular weight of 657.67 g/mol, XLogP of -0.10, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-difluorophenyl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56832543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).