4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide

C31H40N2O5 — CID 59842209

IUPAC4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide
SMILESCOC[C@H]1C[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C31H40N2O5/c1-36-21-26-19-27(37-17-15-22-8-3-2-4-9-22)29(33-28(34)12-7-16-32)31(30(26)35)38-20-23-13-14-24-10-5-6-11-25(24)18-23/h2-6,8-11,13-14,18,26-27,29-31,35H,7,12,15-17,19-21,32H2,1H3,(H,33,34)/t26-,27+,29+,30-,31-/m1/s1
InChIKeyOVPQKRQIXGQADS-VMEVFOJOSA-N
MW520.67 g/mol
LogP3.60
Rot. Bonds13

About 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide

4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide (PubChem CID 59842209) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide
PubChem CID59842209
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide
SMILESCOC[C@H]1C[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C31H40N2O5/c1-36-21-26-19-27(37-17-15-22-8-3-2-4-9-22)29(33-28(34)12-7-16-32)31(30(26)35)38-20-23-13-14-24-10-5-6-11-25(24)18-23/h2-6,8-11,13-14,18,26-27,29-31,35H,7,12,15-17,19-21,32H2,1H3,(H,33,34)/t26-,27+,29+,30-,31-/m1/s1
InChIKeyOVPQKRQIXGQADS-VMEVFOJOSA-N
XLogP3.60
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide?
The IUPAC name of 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide (CID 59842209) is 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide.
What is the SMILES notation for 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide?
The canonical SMILES for 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide is COC[C@H]1C[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O.
What is the InChIKey of 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide?
The InChIKey is OVPQKRQIXGQADS-VMEVFOJOSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-36-21-26-19-27(37-17-15-22-8-3-2-4-9-22)29(33-28(34)12-7-16-32)31(30(26)35)38-20-23-13-14-24-10-5-6-11-25(24)18-23/h2-6,8-11,13-14,18,26-27,29-31,35H,7,12,15-17,19-21,32H2,1H3,(H,33,34)/t26-,27+,29+,30-,31-/m1/s1.
What are the key properties of 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide?
4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide has a molecular weight of 520.67 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,2R,3R,4R,6S)-3-hydroxy-4-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)-6-(2-phenylethoxy)cyclohexyl]butanamide is sourced from PubChem (CID 59842209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).