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CBWVQVYSPDLPDP-GDBMZVCRSA-N

C18H18BrClN2O4 — CID 71074626

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1
InChIInChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyCBWVQVYSPDLPDP-GDBMZVCRSA-N
MW441.71 g/mol
LogP2.76
Rot. Bonds7

About CBWVQVYSPDLPDP-GDBMZVCRSA-N

CBWVQVYSPDLPDP-GDBMZVCRSA-N (PubChem CID 71074626) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound NameCBWVQVYSPDLPDP-GDBMZVCRSA-N
PubChem CID71074626
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Nameethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1
InChIInChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyCBWVQVYSPDLPDP-GDBMZVCRSA-N
XLogP2.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CBWVQVYSPDLPDP-GDBMZVCRSA-N?
The IUPAC name of CBWVQVYSPDLPDP-GDBMZVCRSA-N (CID 71074626) is ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for CBWVQVYSPDLPDP-GDBMZVCRSA-N?
The canonical SMILES for CBWVQVYSPDLPDP-GDBMZVCRSA-N is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1.
What is the InChIKey of CBWVQVYSPDLPDP-GDBMZVCRSA-N?
The InChIKey is CBWVQVYSPDLPDP-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1.
What are the key properties of CBWVQVYSPDLPDP-GDBMZVCRSA-N?
CBWVQVYSPDLPDP-GDBMZVCRSA-N has a molecular weight of 441.71 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CBWVQVYSPDLPDP-GDBMZVCRSA-N is sourced from PubChem (CID 71074626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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