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

C20H29N5O6 — CID 66549181

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)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)NCc2ccc(C)cc2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H29N5O6/c1-10-3-5-12(6-4-10)8-23-19(30)15-7-13(25-20(21)22)16(24-11(2)27)18(31-15)17(29)14(28)9-26/h3-7,13-14,16-18,26,28-29H,8-9H2,1-2H3,(H,23,30)(H,24,27)(H4,21,22,25)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyASXATILCGXATDK-QBBQCFRVSA-N
MW435.48 g/mol
LogP-2.25
Rot. Bonds8

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

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 66549181) has the molecular formula C20H29N5O6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID66549181
Molecular FormulaC20H29N5O6
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)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)NCc2ccc(C)cc2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C20H29N5O6/c1-10-3-5-12(6-4-10)8-23-19(30)15-7-13(25-20(21)22)16(24-11(2)27)18(31-15)17(29)14(28)9-26/h3-7,13-14,16-18,26,28-29H,8-9H2,1-2H3,(H,23,30)(H,24,27)(H4,21,22,25)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyASXATILCGXATDK-QBBQCFRVSA-N
XLogP-2.25
TPSA192.52 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 5-2.25
H-Bond Donors ≤ 57
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)-N-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 66549181) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)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)NCc2ccc(C)cc2)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ASXATILCGXATDK-QBBQCFRVSA-N. The full InChI is InChI=1S/C20H29N5O6/c1-10-3-5-12(6-4-10)8-23-19(30)15-7-13(25-20(21)22)16(24-11(2)27)18(31-15)17(29)14(28)9-26/h3-7,13-14,16-18,26,28-29H,8-9H2,1-2H3,(H,23,30)(H,24,27)(H4,21,22,25)/t13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 435.48 g/mol, XLogP of -2.25, 8 rotatable bonds, 7 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-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 66549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).