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

C16H27N5O6 — CID 70200640

IUPAC[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N5O6/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-15(17)18)8-11(26-13)27-16(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
InChIKeyIJNWMDWDYKUTDV-CYZMBNFOSA-N
MW385.42 g/mol
LogP-0.28
Rot. Bonds8

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

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200640) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200640
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N5O6/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-15(17)18)8-11(26-13)27-16(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
InChIKeyIJNWMDWDYKUTDV-CYZMBNFOSA-N
XLogP-0.28
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-0.28
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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200640) is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCN(CCC)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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is IJNWMDWDYKUTDV-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-15(17)18)8-11(26-13)27-16(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-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 385.42 g/mol, XLogP of -0.28, 8 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-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70200640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).