3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid

C35H49N3O9 — CID 91159705

IUPAC3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C35H49N3O9/c1-22(2)29(32(42)43)38-31(41)27(20-23-14-16-25(17-15-23)46-34(3,4)5)36-30(40)26(18-19-28(39)47-35(6,7)8)37-33(44)45-21-24-12-10-9-11-13-24/h9-17,22,26-27,29H,18-21H2,1-8H3,(H,36,40)(H,37,44)(H,38,41)(H,42,43)
InChIKeyLVAXVTDTLBAECU-UHFFFAOYSA-N
MW655.79 g/mol
LogP4.53
Rot. Bonds15

About 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid

3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid (PubChem CID 91159705) has the molecular formula C35H49N3O9 and a molecular weight of 655.79 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
PubChem CID91159705
Molecular FormulaC35H49N3O9
Molecular Weight655.79 g/mol
Exact Mass655.35
IUPAC Name3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C35H49N3O9/c1-22(2)29(32(42)43)38-31(41)27(20-23-14-16-25(17-15-23)46-34(3,4)5)36-30(40)26(18-19-28(39)47-35(6,7)8)37-33(44)45-21-24-12-10-9-11-13-24/h9-17,22,26-27,29H,18-21H2,1-8H3,(H,36,40)(H,37,44)(H,38,41)(H,42,43)
InChIKeyLVAXVTDTLBAECU-UHFFFAOYSA-N
XLogP4.53
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.79
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 7072729
methyl (2R,3R)-3-hydroxy-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 26952871
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 10101746
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid (CID 91159705) is 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid is CC(C)C(NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The InChIKey is LVAXVTDTLBAECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O9/c1-22(2)29(32(42)43)38-31(41)27(20-23-14-16-25(17-15-23)46-34(3,4)5)36-30(40)26(18-19-28(39)47-35(6,7)8)37-33(44)45-21-24-12-10-9-11-13-24/h9-17,22,26-27,29H,18-21H2,1-8H3,(H,36,40)(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid has a molecular weight of 655.79 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 91159705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).