2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid

C41H50N4O6 — CID 142841405

IUPAC2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(CC(N)C(=O)N[C@@H](CCCCCN)C(=O)N(C)C(C)C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C41H50N4O6/c1-28-23-32(18-20-37(28)50-26-30-13-7-4-8-14-30)33-19-21-38(51-27-31-15-9-5-10-16-31)34(24-33)25-35(43)39(46)44-36(17-11-6-12-22-42)40(47)45(3)29(2)41(48)49/h4-5,7-10,13-16,18-21,23-24,29,35-36H,6,11-12,17,22,25-27,42-43H2,1-3H3,(H,44,46)(H,48,49)/t29?,35?,36-/m0/s1
InChIKeyBPMYGGWYYGXVNC-HNUJRMHDSA-N
MW694.87 g/mol
LogP5.63
Rot. Bonds19

About 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid

2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid (PubChem CID 142841405) has the molecular formula C41H50N4O6 and a molecular weight of 694.87 g/mol. Its IUPAC name is 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid
PubChem CID142841405
Molecular FormulaC41H50N4O6
Molecular Weight694.87 g/mol
Exact Mass694.37
IUPAC Name2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(CC(N)C(=O)N[C@@H](CCCCCN)C(=O)N(C)C(C)C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C41H50N4O6/c1-28-23-32(18-20-37(28)50-26-30-13-7-4-8-14-30)33-19-21-38(51-27-31-15-9-5-10-16-31)34(24-33)25-35(43)39(46)44-36(17-11-6-12-22-42)40(47)45(3)29(2)41(48)49/h4-5,7-10,13-16,18-21,23-24,29,35-36H,6,11-12,17,22,25-27,42-43H2,1-3H3,(H,44,46)(H,48,49)/t29?,35?,36-/m0/s1
InChIKeyBPMYGGWYYGXVNC-HNUJRMHDSA-N
XLogP5.63
TPSA157.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

CID 58892933
CID 58892933
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methylhexanamide
CID 53327027
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid (CID 142841405) is 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid is Cc1cc(-c2ccc(OCc3ccccc3)c(CC(N)C(=O)N[C@@H](CCCCCN)C(=O)N(C)C(C)C(=O)O)c2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid?
The InChIKey is BPMYGGWYYGXVNC-HNUJRMHDSA-N. The full InChI is InChI=1S/C41H50N4O6/c1-28-23-32(18-20-37(28)50-26-30-13-7-4-8-14-30)33-19-21-38(51-27-31-15-9-5-10-16-31)34(24-33)25-35(43)39(46)44-36(17-11-6-12-22-42)40(47)45(3)29(2)41(48)49/h4-5,7-10,13-16,18-21,23-24,29,35-36H,6,11-12,17,22,25-27,42-43H2,1-3H3,(H,44,46)(H,48,49)/t29?,35?,36-/m0/s1.
What are the key properties of 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid?
2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid has a molecular weight of 694.87 g/mol, XLogP of 5.63, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 142841405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).