(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

C46H48N2O6 — CID 67589444

IUPAC(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
SMILESCC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H48N2O6/c1-32(2)29-48(30-42(53-31-34-15-8-4-9-16-34)45(51)54-40-26-25-36-19-12-20-39(36)28-40)46(52)47-43(44(49)50)41(27-33-13-6-3-7-14-33)38-23-21-37(22-24-38)35-17-10-5-11-18-35/h3-11,13-18,21-26,28,32,41-43H,12,19-20,27,29-31H2,1-2H3,(H,47,52)(H,49,50)/t41?,42-,43-/m0/s1
InChIKeyPCXZMCQCGLIEBL-ZLTWWWLTSA-N
MW724.90 g/mol
LogP8.48
Rot. Bonds16

About (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

(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 (PubChem CID 67589444) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 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]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name(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
PubChem CID67589444
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Name(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
SMILESCC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H48N2O6/c1-32(2)29-48(30-42(53-31-34-15-8-4-9-16-34)45(51)54-40-26-25-36-19-12-20-39(36)28-40)46(52)47-43(44(49)50)41(27-33-13-6-3-7-14-33)38-23-21-37(22-24-38)35-17-10-5-11-18-35/h3-11,13-18,21-26,28,32,41-43H,12,19-20,27,29-31H2,1-2H3,(H,47,52)(H,49,50)/t41?,42-,43-/m0/s1
InChIKeyPCXZMCQCGLIEBL-ZLTWWWLTSA-N
XLogP8.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
The IUPAC name of (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) is (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.
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]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
The canonical SMILES for (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 is CC(C)CN(C[C@H](OCc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is PCXZMCQCGLIEBL-ZLTWWWLTSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-32(2)29-48(30-42(53-31-34-15-8-4-9-16-34)45(51)54-40-26-25-36-19-12-20-39(36)28-40)46(52)47-43(44(49)50)41(27-33-13-6-3-7-14-33)38-23-21-37(22-24-38)35-17-10-5-11-18-35/h3-11,13-18,21-26,28,32,41-43H,12,19-20,27,29-31H2,1-2H3,(H,47,52)(H,49,50)/t41?,42-,43-/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]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
(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 has a molecular weight of 724.90 g/mol, XLogP of 8.48, 16 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]-4-phenyl-3-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 67589444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).