N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

C33H36N2O4 — CID 11813369

IUPACN-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C[C@@H](C)N(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)cc1
InChIInChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)/t25-,32+/m1/s1
InChIKeyRVGUTXYKHMDBPX-GOXGLGGOSA-N
MW524.66 g/mol
LogP6.01
Rot. Bonds14

About N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 11813369) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
PubChem CID11813369
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC NameN-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C[C@@H](C)N(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)cc1
InChIInChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)/t25-,32+/m1/s1
InChIKeyRVGUTXYKHMDBPX-GOXGLGGOSA-N
XLogP6.01
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The IUPAC name of N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (CID 11813369) is N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.
What is the SMILES notation for N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The canonical SMILES for N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is COc1ccc(C[C@@H](C)N(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)cc1.
What is the InChIKey of N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The InChIKey is RVGUTXYKHMDBPX-GOXGLGGOSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)/t25-,32+/m1/s1.
What are the key properties of N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 524.66 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[benzyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 11813369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).