(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C36H41N3O10 — CID 131739350

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C36H41N3O10/c37-28(16-19-31(40)47-22-25-10-4-1-5-11-25)34(43)38-29(17-20-32(41)48-23-26-12-6-2-7-13-26)35(44)39-30(36(45)46)18-21-33(42)49-24-27-14-8-3-9-15-27/h1-15,28-30H,16-24,37H2,(H,38,43)(H,39,44)(H,45,46)/t28-,29-,30-/m0/s1
InChIKeyLJHKVYPESIHLHD-DTXPUJKBSA-N
MW675.74 g/mol
LogP2.94
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 131739350) has the molecular formula C36H41N3O10 and a molecular weight of 675.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID131739350
Molecular FormulaC36H41N3O10
Molecular Weight675.74 g/mol
Exact Mass675.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C36H41N3O10/c37-28(16-19-31(40)47-22-25-10-4-1-5-11-25)34(43)38-29(17-20-32(41)48-23-26-12-6-2-7-13-26)35(44)39-30(36(45)46)18-21-33(42)49-24-27-14-8-3-9-15-27/h1-15,28-30H,16-24,37H2,(H,38,43)(H,39,44)(H,45,46)/t28-,29-,30-/m0/s1
InChIKeyLJHKVYPESIHLHD-DTXPUJKBSA-N
XLogP2.94
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.74
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 131739350) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is LJHKVYPESIHLHD-DTXPUJKBSA-N. The full InChI is InChI=1S/C36H41N3O10/c37-28(16-19-31(40)47-22-25-10-4-1-5-11-25)34(43)38-29(17-20-32(41)48-23-26-12-6-2-7-13-26)35(44)39-30(36(45)46)18-21-33(42)49-24-27-14-8-3-9-15-27/h1-15,28-30H,16-24,37H2,(H,38,43)(H,39,44)(H,45,46)/t28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 675.74 g/mol, XLogP of 2.94, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 131739350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).