N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide

C34H38N2O4 — CID 15132154

IUPACN-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C[C@@H](C)N(C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C34H38N2O4/c1-25(20-27-14-17-31(39-3)18-15-27)36(26(2)29-12-8-5-9-13-29)22-33(38)30-16-19-34(32(21-30)35-24-37)40-23-28-10-6-4-7-11-28/h4-19,21,24-26,33,38H,20,22-23H2,1-3H3,(H,35,37)/t25-,26-,33+/m1/s1
InChIKeyAQCYRXXOESCAMD-ZJDJHBDQSA-N
MW538.69 g/mol
LogP6.57
Rot. Bonds14

About N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 15132154) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide
PubChem CID15132154
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC NameN-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C[C@@H](C)N(C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C34H38N2O4/c1-25(20-27-14-17-31(39-3)18-15-27)36(26(2)29-12-8-5-9-13-29)22-33(38)30-16-19-34(32(21-30)35-24-37)40-23-28-10-6-4-7-11-28/h4-19,21,24-26,33,38H,20,22-23H2,1-3H3,(H,35,37)/t25-,26-,33+/m1/s1
InChIKeyAQCYRXXOESCAMD-ZJDJHBDQSA-N
XLogP6.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.57
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)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide?
The IUPAC name of N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide (CID 15132154) is N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide.
What is the SMILES notation for N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide?
The canonical SMILES for N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide is COc1ccc(C[C@@H](C)N(C[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)[C@H](C)c2ccccc2)cc1.
What is the InChIKey of N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide?
The InChIKey is AQCYRXXOESCAMD-ZJDJHBDQSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-25(20-27-14-17-31(39-3)18-15-27)36(26(2)29-12-8-5-9-13-29)22-33(38)30-16-19-34(32(21-30)35-24-37)40-23-28-10-6-4-7-11-28/h4-19,21,24-26,33,38H,20,22-23H2,1-3H3,(H,35,37)/t25-,26-,33+/m1/s1.
What are the key properties of N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide?
N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 538.69 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1R)-1-phenylethyl]amino]ethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 15132154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).