[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid

C31H38N2O7 — CID 154408623

IUPAC[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid
SMILESCOc1ccc(C(OC(c2ccccc2)C(CO)NC(=O)CCCCCNC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38N2O7/c1-38-25-16-12-23(13-17-25)29(24-14-18-26(39-2)19-15-24)40-30(22-9-5-3-6-10-22)27(21-34)33-28(35)11-7-4-8-20-32-31(36)37/h3,5-6,9-10,12-19,27,29-30,32,34H,4,7-8,11,20-21H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyLAMCMSVYHCJYEA-UHFFFAOYSA-N
MW550.65 g/mol
LogP4.86
Rot. Bonds16

About [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid

[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid (PubChem CID 154408623) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid
PubChem CID154408623
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid
SMILESCOc1ccc(C(OC(c2ccccc2)C(CO)NC(=O)CCCCCNC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38N2O7/c1-38-25-16-12-23(13-17-25)29(24-14-18-26(39-2)19-15-24)40-30(22-9-5-3-6-10-22)27(21-34)33-28(35)11-7-4-8-20-32-31(36)37/h3,5-6,9-10,12-19,27,29-30,32,34H,4,7-8,11,20-21H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyLAMCMSVYHCJYEA-UHFFFAOYSA-N
XLogP4.86
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid (CID 154408623) is [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid is COc1ccc(C(OC(c2ccccc2)C(CO)NC(=O)CCCCCNC(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is LAMCMSVYHCJYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-38-25-16-12-23(13-17-25)29(24-14-18-26(39-2)19-15-24)40-30(22-9-5-3-6-10-22)27(21-34)33-28(35)11-7-4-8-20-32-31(36)37/h3,5-6,9-10,12-19,27,29-30,32,34H,4,7-8,11,20-21H2,1-2H3,(H,33,35)(H,36,37).
What are the key properties of [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid?
[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 550.65 g/mol, XLogP of 4.86, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 154408623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).