2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C29H34N2O4 — CID 11835122

IUPAC2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34N2O4/c32-26(30-25(27(33)34)15-20-9-5-2-6-10-20)24(14-19-7-3-1-4-8-19)31-28(35)29-16-21-11-22(17-29)13-23(12-21)18-29/h1-10,21-25H,11-18H2,(H,30,32)(H,31,35)(H,33,34)
InChIKeyRCQXLDQDNHSYCK-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.74
Rot. Bonds9

About 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11835122) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID11835122
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34N2O4/c32-26(30-25(27(33)34)15-20-9-5-2-6-10-20)24(14-19-7-3-1-4-8-19)31-28(35)29-16-21-11-22(17-29)13-23(12-21)18-29/h1-10,21-25H,11-18H2,(H,30,32)(H,31,35)(H,33,34)
InChIKeyRCQXLDQDNHSYCK-UHFFFAOYSA-N
XLogP3.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 11835122) is 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RCQXLDQDNHSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c32-26(30-25(27(33)34)15-20-9-5-2-6-10-20)24(14-19-7-3-1-4-8-19)31-28(35)29-16-21-11-22(17-29)13-23(12-21)18-29/h1-10,21-25H,11-18H2,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 474.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11835122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).