N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H31N3O6 — CID 145467113

IUPACN-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESC[C@@H]1C[C@H](N(C)CCCNC(=O)CCN2C(=O)COc3ccccc32)[C@@H](O)[C@H](O)O1
InChIInChI=1S/C21H31N3O6/c1-14-12-16(20(27)21(28)30-14)23(2)10-5-9-22-18(25)8-11-24-15-6-3-4-7-17(15)29-13-19(24)26/h3-4,6-7,14,16,20-21,27-28H,5,8-13H2,1-2H3,(H,22,25)/t14-,16+,20-,21-/m1/s1
InChIKeyQGNCQYYNDRACBR-MGTBRSBRSA-N
MW421.49 g/mol
LogP0.10
Rot. Bonds8

About N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 145467113) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID145467113
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC NameN-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESC[C@@H]1C[C@H](N(C)CCCNC(=O)CCN2C(=O)COc3ccccc32)[C@@H](O)[C@H](O)O1
InChIInChI=1S/C21H31N3O6/c1-14-12-16(20(27)21(28)30-14)23(2)10-5-9-22-18(25)8-11-24-15-6-3-4-7-17(15)29-13-19(24)26/h3-4,6-7,14,16,20-21,27-28H,5,8-13H2,1-2H3,(H,22,25)/t14-,16+,20-,21-/m1/s1
InChIKeyQGNCQYYNDRACBR-MGTBRSBRSA-N
XLogP0.10
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide with MolForge

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Related Compounds

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N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
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2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
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2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
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N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 145467113) is N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is C[C@@H]1C[C@H](N(C)CCCNC(=O)CCN2C(=O)COc3ccccc32)[C@@H](O)[C@H](O)O1.
What is the InChIKey of N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is QGNCQYYNDRACBR-MGTBRSBRSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-14-12-16(20(27)21(28)30-14)23(2)10-5-9-22-18(25)8-11-24-15-6-3-4-7-17(15)29-13-19(24)26/h3-4,6-7,14,16,20-21,27-28H,5,8-13H2,1-2H3,(H,22,25)/t14-,16+,20-,21-/m1/s1.
What are the key properties of N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 421.49 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 145467113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).