N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide

C27H39FN6O5 — CID 163961233

IUPACN-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide
SMILESCNCc1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(CC(C)C)C(=O)C2=NN(CC3CC3)[NH+]([O-])O2)c(F)c1
InChIInChI=1S/C27H39FN6O5/c1-16(2)12-23(24(35)27-32-33(34(38)39-27)15-17-8-9-17)31-26(37)20-6-4-5-7-22(20)30-25(36)19-11-10-18(14-29-3)13-21(19)28/h10-11,13,16-17,20,22-23,29,34H,4-9,12,14-15H2,1-3H3,(H,30,36)(H,31,37)/t20-,22+,23?/m1/s1
InChIKeySHQIRQJAAFUMIZ-PTCKQWLISA-N
MW546.64 g/mol
LogP1.20
Rot. Bonds12

About N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide

N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide (PubChem CID 163961233) has the molecular formula C27H39FN6O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide
PubChem CID163961233
Molecular FormulaC27H39FN6O5
Molecular Weight546.64 g/mol
Exact Mass546.30
IUPAC NameN-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide
SMILESCNCc1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(CC(C)C)C(=O)C2=NN(CC3CC3)[NH+]([O-])O2)c(F)c1
InChIInChI=1S/C27H39FN6O5/c1-16(2)12-23(24(35)27-32-33(34(38)39-27)15-17-8-9-17)31-26(37)20-6-4-5-7-22(20)30-25(36)19-11-10-18(14-29-3)13-21(19)28/h10-11,13,16-17,20,22-23,29,34H,4-9,12,14-15H2,1-3H3,(H,30,36)(H,31,37)/t20-,22+,23?/m1/s1
InChIKeySHQIRQJAAFUMIZ-PTCKQWLISA-N
XLogP1.20
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide?
The IUPAC name of N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide (CID 163961233) is N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide is CNCc1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(CC(C)C)C(=O)C2=NN(CC3CC3)[NH+]([O-])O2)c(F)c1.
What is the InChIKey of N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide?
The InChIKey is SHQIRQJAAFUMIZ-PTCKQWLISA-N. The full InChI is InChI=1S/C27H39FN6O5/c1-16(2)12-23(24(35)27-32-33(34(38)39-27)15-17-8-9-17)31-26(37)20-6-4-5-7-22(20)30-25(36)19-11-10-18(14-29-3)13-21(19)28/h10-11,13,16-17,20,22-23,29,34H,4-9,12,14-15H2,1-3H3,(H,30,36)(H,31,37)/t20-,22+,23?/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide?
N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide has a molecular weight of 546.64 g/mol, XLogP of 1.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[1-[3-(cyclopropylmethyl)-2-oxido-2H-oxatriazol-2-ium-5-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-2-fluoro-4-(methylaminomethyl)benzamide is sourced from PubChem (CID 163961233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).