(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C39H42N2O6 — CID 70131980

IUPAC(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C39H42N2O6/c1-27(2)24-41(39(45)40-35(37(42)43)22-28-16-18-32(19-17-28)30-12-7-4-8-13-30)25-36(46-26-29-10-5-3-6-11-29)38(44)47-34-21-20-31-14-9-15-33(31)23-34/h3-8,10-13,16-21,23,27,35-36H,9,14-15,22,24-26H2,1-2H3,(H,40,45)(H,42,43)/t35-,36-/m0/s1
InChIKeyVSQCEBNGGIVNDB-ZPGRZCPFSA-N
MW634.77 g/mol
LogP6.70
Rot. Bonds14

About (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 70131980) has the molecular formula C39H42N2O6 and a molecular weight of 634.77 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID70131980
Molecular FormulaC39H42N2O6
Molecular Weight634.77 g/mol
Exact Mass634.30
IUPAC Name(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C39H42N2O6/c1-27(2)24-41(39(45)40-35(37(42)43)22-28-16-18-32(19-17-28)30-12-7-4-8-13-30)25-36(46-26-29-10-5-3-6-11-29)38(44)47-34-21-20-31-14-9-15-33(31)23-34/h3-8,10-13,16-21,23,27,35-36H,9,14-15,22,24-26H2,1-2H3,(H,40,45)(H,42,43)/t35-,36-/m0/s1
InChIKeyVSQCEBNGGIVNDB-ZPGRZCPFSA-N
XLogP6.70
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589444
(2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54037508
benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393241
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393214
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393208
(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588799
(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 67589757
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 70131980) is (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is VSQCEBNGGIVNDB-ZPGRZCPFSA-N. The full InChI is InChI=1S/C39H42N2O6/c1-27(2)24-41(39(45)40-35(37(42)43)22-28-16-18-32(19-17-28)30-12-7-4-8-13-30)25-36(46-26-29-10-5-3-6-11-29)38(44)47-34-21-20-31-14-9-15-33(31)23-34/h3-8,10-13,16-21,23,27,35-36H,9,14-15,22,24-26H2,1-2H3,(H,40,45)(H,42,43)/t35-,36-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 634.77 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 70131980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).