2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid

C29H36N6O9 — CID 101067582

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C29H36N6O9/c1-16(25(40)31-15-24(38)39)34-29(44)22(13-19-9-11-21(36)12-10-19)35-27(42)18(3)33-26(41)17(2)32-23(37)14-30-28(43)20-7-5-4-6-8-20/h4-12,16-18,22,36H,13-15H2,1-3H3,(H,30,43)(H,31,40)(H,32,37)(H,33,41)(H,34,44)(H,35,42)(H,38,39)/t16-,17-,18-,22-/m0/s1
InChIKeyKBHUNNQJPXMNBD-ORGXJRBJSA-N
MW612.64 g/mol
LogP-1.44
Rot. Bonds15

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 101067582) has the molecular formula C29H36N6O9 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid
PubChem CID101067582
Molecular FormulaC29H36N6O9
Molecular Weight612.64 g/mol
Exact Mass612.25
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C29H36N6O9/c1-16(25(40)31-15-24(38)39)34-29(44)22(13-19-9-11-21(36)12-10-19)35-27(42)18(3)33-26(41)17(2)32-23(37)14-30-28(43)20-7-5-4-6-8-20/h4-12,16-18,22,36H,13-15H2,1-3H3,(H,30,43)(H,31,40)(H,32,37)(H,33,41)(H,34,44)(H,35,42)(H,38,39)/t16-,17-,18-,22-/m0/s1
InChIKeyKBHUNNQJPXMNBD-ORGXJRBJSA-N
XLogP-1.44
TPSA232.13 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 100946272
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18485109
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
4-hydroxy-N-[2-[[1-[[1-[[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 67628230
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-[[(2S)-2-[[(2S)-2-[[2-[[4-[(E)-2-[4-[(E)-2-[4-[[2-[[(2S)-1-[[(2S)-1-(1,2-dicarboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]ethenyl]phenyl]ethenyl]benzoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 132508257
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22652443
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71375236
2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 177460620

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid (CID 101067582) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is KBHUNNQJPXMNBD-ORGXJRBJSA-N. The full InChI is InChI=1S/C29H36N6O9/c1-16(25(40)31-15-24(38)39)34-29(44)22(13-19-9-11-21(36)12-10-19)35-27(42)18(3)33-26(41)17(2)32-23(37)14-30-28(43)20-7-5-4-6-8-20/h4-12,16-18,22,36H,13-15H2,1-3H3,(H,30,43)(H,31,40)(H,32,37)(H,33,41)(H,34,44)(H,35,42)(H,38,39)/t16-,17-,18-,22-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 612.64 g/mol, XLogP of -1.44, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 101067582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).