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

C18H31N5O6 — CID 70200519

IUPAC[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCCN(CCCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C18H31N5O6/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-17(19)20)10-13(28-15)29-18(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1
InChIKeyOJWFLTRKFXYOKI-NWANDNLSSA-N
MW413.48 g/mol
LogP0.50
Rot. Bonds10

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

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200519) has the molecular formula C18H31N5O6 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200519
Molecular FormulaC18H31N5O6
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCCN(CCCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C18H31N5O6/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-17(19)20)10-13(28-15)29-18(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1
InChIKeyOJWFLTRKFXYOKI-NWANDNLSSA-N
XLogP0.50
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.50
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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200519) is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCCN(CCCC)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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is OJWFLTRKFXYOKI-NWANDNLSSA-N. The full InChI is InChI=1S/C18H31N5O6/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-17(19)20)10-13(28-15)29-18(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 413.48 g/mol, XLogP of 0.50, 10 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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70200519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).