(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H21N5O5 — CID 505934

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1
InChIKeyIZQHJLQEZZNCJI-FXBDTBDDSA-N
MW327.34 g/mol
LogP-1.97
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505934) has the molecular formula C13H21N5O5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505934
Molecular FormulaC13H21N5O5
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1
InChIKeyIZQHJLQEZZNCJI-FXBDTBDDSA-N
XLogP-1.97
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505934) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is IZQHJLQEZZNCJI-FXBDTBDDSA-N. The full InChI is InChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of -1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).