(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C20H28N4O7 — CID 502287

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OCCc2ccccc2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H28N4O7/c1-11(26)23-16-13(24-20(21)22)9-15(19(28)29)31-18(16)17(14(27)10-25)30-8-7-12-5-3-2-4-6-12/h2-6,9,13-14,16-18,25,27H,7-8,10H2,1H3,(H,23,26)(H,28,29)(H4,21,22,24)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyYBIQFAPSTLLHTM-QBBQCFRVSA-N
MW436.47 g/mol
LogP-1.52
Rot. Bonds10

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 502287) has the molecular formula C20H28N4O7 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID502287
Molecular FormulaC20H28N4O7
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OCCc2ccccc2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H28N4O7/c1-11(26)23-16-13(24-20(21)22)9-15(19(28)29)31-18(16)17(14(27)10-25)30-8-7-12-5-3-2-4-6-12/h2-6,9,13-14,16-18,25,27H,7-8,10H2,1H3,(H,23,26)(H,28,29)(H4,21,22,24)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyYBIQFAPSTLLHTM-QBBQCFRVSA-N
XLogP-1.52
TPSA189.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 5-1.52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 502287) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OCCc2ccccc2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YBIQFAPSTLLHTM-QBBQCFRVSA-N. The full InChI is InChI=1S/C20H28N4O7/c1-11(26)23-16-13(24-20(21)22)9-15(19(28)29)31-18(16)17(14(27)10-25)30-8-7-12-5-3-2-4-6-12/h2-6,9,13-14,16-18,25,27H,7-8,10H2,1H3,(H,23,26)(H,28,29)(H4,21,22,24)/t13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of -1.52, 10 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)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 502287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).