(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

C20H27F2N5O6 — CID 66551192

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N(C)Cc2ccc(F)c(F)c2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H27F2N5O6/c1-9(29)25-16-13(26-20(23)24)6-15(33-18(16)17(31)14(30)8-28)19(32)27(2)7-10-3-4-11(21)12(22)5-10/h3-6,13-14,16-18,28,30-31H,7-8H2,1-2H3,(H,25,29)(H4,23,24,26)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyRWTCHHVKNSOQGH-QBBQCFRVSA-N
MW471.46 g/mol
LogP-1.93
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 66551192) has the molecular formula C20H27F2N5O6 and a molecular weight of 471.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID66551192
Molecular FormulaC20H27F2N5O6
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N(C)Cc2ccc(F)c(F)c2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H27F2N5O6/c1-9(29)25-16-13(26-20(23)24)6-15(33-18(16)17(31)14(30)8-28)19(32)27(2)7-10-3-4-11(21)12(22)5-10/h3-6,13-14,16-18,28,30-31H,7-8H2,1-2H3,(H,25,29)(H4,23,24,26)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyRWTCHHVKNSOQGH-QBBQCFRVSA-N
XLogP-1.93
TPSA183.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 66551192) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N(C)Cc2ccc(F)c(F)c2)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is RWTCHHVKNSOQGH-QBBQCFRVSA-N. The full InChI is InChI=1S/C20H27F2N5O6/c1-9(29)25-16-13(26-20(23)24)6-15(33-18(16)17(31)14(30)8-28)19(32)27(2)7-10-3-4-11(21)12(22)5-10/h3-6,13-14,16-18,28,30-31H,7-8H2,1-2H3,(H,25,29)(H4,23,24,26)/t13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 471.46 g/mol, XLogP of -1.93, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 66551192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).