N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide

C9H18N2O5 — CID 70683401

IUPACN-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
SMILESCO[C@@H]1NC[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(12)11-6-5(13)3-10-9(16-2)8(15)7(6)14/h5-10,13-15H,3H2,1-2H3,(H,11,12)/t5-,6+,7-,8+,9+/m1/s1
InChIKeyYHIONQKFAQRBHP-DMAGGPPCSA-N
MW234.25 g/mol
LogP-2.85
Rot. Bonds2

About N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide

N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide (PubChem CID 70683401) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
PubChem CID70683401
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC NameN-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
SMILESCO[C@@H]1NC[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(12)11-6-5(13)3-10-9(16-2)8(15)7(6)14/h5-10,13-15H,3H2,1-2H3,(H,11,12)/t5-,6+,7-,8+,9+/m1/s1
InChIKeyYHIONQKFAQRBHP-DMAGGPPCSA-N
XLogP-2.85
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide (CID 70683401) is N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide is CO[C@@H]1NC[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide?
The InChIKey is YHIONQKFAQRBHP-DMAGGPPCSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-4(12)11-6-5(13)3-10-9(16-2)8(15)7(6)14/h5-10,13-15H,3H2,1-2H3,(H,11,12)/t5-,6+,7-,8+,9+/m1/s1.
What are the key properties of N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide?
N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide has a molecular weight of 234.25 g/mol, XLogP of -2.85, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide is sourced from PubChem (CID 70683401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).