4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid

C25H32ClN3O9 — CID 134274257

IUPAC4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c1CCC(OC(=O)C(O)C(O)C(=O)O)O2
InChIInChI=1S/C25H32ClN3O9/c26-17-7-13(23(32)28-8-14-15-9-29(10-16(14)15)11-3-5-36-6-4-11)22-12(19(17)27)1-2-18(37-22)38-25(35)21(31)20(30)24(33)34/h7,11,14-16,18,20-21,30-31H,1-6,8-10,27H2,(H,28,32)(H,33,34)
InChIKeyBGPVOBNESYLBQT-UHFFFAOYSA-N
MW554.00 g/mol
LogP0.01
Rot. Bonds8

About 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 134274257) has the molecular formula C25H32ClN3O9 and a molecular weight of 554.00 g/mol. Its IUPAC name is 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID134274257
Molecular FormulaC25H32ClN3O9
Molecular Weight554.00 g/mol
Exact Mass553.18
IUPAC Name4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c1CCC(OC(=O)C(O)C(O)C(=O)O)O2
InChIInChI=1S/C25H32ClN3O9/c26-17-7-13(23(32)28-8-14-15-9-29(10-16(14)15)11-3-5-36-6-4-11)22-12(19(17)27)1-2-18(37-22)38-25(35)21(31)20(30)24(33)34/h7,11,14-16,18,20-21,30-31H,1-6,8-10,27H2,(H,28,32)(H,33,34)
InChIKeyBGPVOBNESYLBQT-UHFFFAOYSA-N
XLogP0.01
TPSA180.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 134274257) is 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid is Nc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c1CCC(OC(=O)C(O)C(O)C(=O)O)O2.
What is the InChIKey of 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is BGPVOBNESYLBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O9/c26-17-7-13(23(32)28-8-14-15-9-29(10-16(14)15)11-3-5-36-6-4-11)22-12(19(17)27)1-2-18(37-22)38-25(35)21(31)20(30)24(33)34/h7,11,14-16,18,20-21,30-31H,1-6,8-10,27H2,(H,28,32)(H,33,34).
What are the key properties of 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 554.00 g/mol, XLogP of 0.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 134274257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).