(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C29H44N4O6 — CID 91206384

IUPAC(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)CCOc1ccc(C(=O)N[C@@](C)(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1
InChIInChI=1S/C29H44N4O6/c1-20(2)14-18-39-24-9-7-22(8-10-24)26(35)31-29(3,28(37)38)32-27(36)23-5-4-17-33(19-23)25(34)11-6-21-12-15-30-16-13-21/h7-10,20-21,23,30H,4-6,11-19H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)/t23?,29-/m0/s1
InChIKeySNLZCBSGZXMRIE-IZCXSWDTSA-N
MW544.69 g/mol
LogP2.78
Rot. Bonds12

About (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 91206384) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID91206384
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Name(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)CCOc1ccc(C(=O)N[C@@](C)(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1
InChIInChI=1S/C29H44N4O6/c1-20(2)14-18-39-24-9-7-22(8-10-24)26(35)31-29(3,28(37)38)32-27(36)23-5-4-17-33(19-23)25(34)11-6-21-12-15-30-16-13-21/h7-10,20-21,23,30H,4-6,11-19H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)/t23?,29-/m0/s1
InChIKeySNLZCBSGZXMRIE-IZCXSWDTSA-N
XLogP2.78
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 91206384) is (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CC(C)CCOc1ccc(C(=O)N[C@@](C)(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is SNLZCBSGZXMRIE-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-20(2)14-18-39-24-9-7-22(8-10-24)26(35)31-29(3,28(37)38)32-27(36)23-5-4-17-33(19-23)25(34)11-6-21-12-15-30-16-13-21/h7-10,20-21,23,30H,4-6,11-19H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)/t23?,29-/m0/s1.
What are the key properties of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 544.69 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).