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

C21H35N5O6 — CID 70200311

IUPAC[(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC1CCCCC1)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C21H35N5O6/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-20(22)23)12-16(31-18)32-21(29)30/h12,14-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1
InChIKeyGTUGXZYAGZUCKY-CGTJXYLNSA-N
MW453.54 g/mol
LogP1.28
Rot. Bonds9

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

[(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200311) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200311
Molecular FormulaC21H35N5O6
Molecular Weight453.54 g/mol
Exact Mass453.26
IUPAC Name[(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC1CCCCC1)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C21H35N5O6/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-20(22)23)12-16(31-18)32-21(29)30/h12,14-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1
InChIKeyGTUGXZYAGZUCKY-CGTJXYLNSA-N
XLogP1.28
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.28
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-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200311) is [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCN(CCC1CCCCC1)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-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is GTUGXZYAGZUCKY-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-20(22)23)12-16(31-18)32-21(29)30/h12,14-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 453.54 g/mol, XLogP of 1.28, 9 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-2-[2-cyclohexylethyl(propyl)carbamoyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70200311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).