(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid

C50H48N6O7 — CID 46878720

IUPAC(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)cc1
InChIInChI=1S/C50H48N6O7/c1-49(2,3)63-40-26-24-34(25-27-40)28-42(48(60)61)53-44(57)30-51-45(58)41(54-46(59)43-32-62-47(55-43)35-16-8-4-9-17-35)29-39-31-56(33-52-39)50(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38/h4-27,31-33,41-42H,28-30H2,1-3H3,(H,51,58)(H,53,57)(H,54,59)(H,60,61)/t41-,42-/m0/s1
InChIKeyLMNADOFTZHYQOL-COCZKOEFSA-N
MW844.97 g/mol
LogP6.82
Rot. Bonds17

About (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid

(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 46878720) has the molecular formula C50H48N6O7 and a molecular weight of 844.97 g/mol. Its IUPAC name is (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid
PubChem CID46878720
Molecular FormulaC50H48N6O7
Molecular Weight844.97 g/mol
Exact Mass844.36
IUPAC Name(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)cc1
InChIInChI=1S/C50H48N6O7/c1-49(2,3)63-40-26-24-34(25-27-40)28-42(48(60)61)53-44(57)30-51-45(58)41(54-46(59)43-32-62-47(55-43)35-16-8-4-9-17-35)29-39-31-56(33-52-39)50(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38/h4-27,31-33,41-42H,28-30H2,1-3H3,(H,51,58)(H,53,57)(H,54,59)(H,60,61)/t41-,42-/m0/s1
InChIKeyLMNADOFTZHYQOL-COCZKOEFSA-N
XLogP6.82
TPSA177.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid (CID 46878720) is (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is LMNADOFTZHYQOL-COCZKOEFSA-N. The full InChI is InChI=1S/C50H48N6O7/c1-49(2,3)63-40-26-24-34(25-27-40)28-42(48(60)61)53-44(57)30-51-45(58)41(54-46(59)43-32-62-47(55-43)35-16-8-4-9-17-35)29-39-31-56(33-52-39)50(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38/h4-27,31-33,41-42H,28-30H2,1-3H3,(H,51,58)(H,53,57)(H,54,59)(H,60,61)/t41-,42-/m0/s1.
What are the key properties of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 844.97 g/mol, XLogP of 6.82, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[(2S)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 46878720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).