[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C14H23N5O6 — CID 70200088

IUPAC[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(C)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C14H23N5O6/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-13(15)16)6-9(24-11)25-14(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
InChIKeyNOJMRFDFLOSTPV-JMJZKYOTSA-N
MW357.37 g/mol
LogP-1.06
Rot. Bonds6

About [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200088) has the molecular formula C14H23N5O6 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200088
Molecular FormulaC14H23N5O6
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(C)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C14H23N5O6/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-13(15)16)6-9(24-11)25-14(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
InChIKeyNOJMRFDFLOSTPV-JMJZKYOTSA-N
XLogP-1.06
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200088) is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCN(C)C(=O)[C@@H]1OC(OC(=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-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is NOJMRFDFLOSTPV-JMJZKYOTSA-N. The full InChI is InChI=1S/C14H23N5O6/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-13(15)16)6-9(24-11)25-14(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 357.37 g/mol, XLogP of -1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70200088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).