(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide

C12H21N5O3 — CID 140985245

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide
SMILESCCCNC(=O)[C@@H]1OC=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N5O3/c1-3-5-15-11(19)10-9(16-7(2)18)8(4-6-20-10)17-12(13)14/h4,6,8-10H,3,5H2,1-2H3,(H,15,19)(H,16,18)(H4,13,14,17)/t8-,9+,10+/m0/s1
InChIKeyKYHWDXPEVIJUER-IVZWLZJFSA-N
MW283.33 g/mol
LogP-1.43
Rot. Bonds5

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide (PubChem CID 140985245) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide
PubChem CID140985245
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide
SMILESCCCNC(=O)[C@@H]1OC=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N5O3/c1-3-5-15-11(19)10-9(16-7(2)18)8(4-6-20-10)17-12(13)14/h4,6,8-10H,3,5H2,1-2H3,(H,15,19)(H,16,18)(H4,13,14,17)/t8-,9+,10+/m0/s1
InChIKeyKYHWDXPEVIJUER-IVZWLZJFSA-N
XLogP-1.43
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200088
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200519
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200589
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
CID 70200640
(2R,3R,4S)-3-acetamido-4-amino-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide
CID 140985242

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide (CID 140985245) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide is CCCNC(=O)[C@@H]1OC=C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide?
The InChIKey is KYHWDXPEVIJUER-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-3-5-15-11(19)10-9(16-7(2)18)8(4-6-20-10)17-12(13)14/h4,6,8-10H,3,5H2,1-2H3,(H,15,19)(H,16,18)(H4,13,14,17)/t8-,9+,10+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of -1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-propyl-3,4-dihydro-2H-pyran-2-carboxamide is sourced from PubChem (CID 140985245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).