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

C16H27N5O5 — CID 505944

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
InChIKeyXIBPARAFOQGPJL-CYZMBNFOSA-N
MW369.42 g/mol
LogP-0.85
Rot. Bonds8

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

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505944) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505944
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
InChIKeyXIBPARAFOQGPJL-CYZMBNFOSA-N
XLogP-0.85
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505944) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCN(CCC)C(=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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XIBPARAFOQGPJL-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of -0.85, 8 rotatable bonds, 4 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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).