(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C19H33N5O8 — CID 91180511

IUPAC(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCNC(=O)O[C@@H](C1OC(C(=O)O)=CC(N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C19H33N5O8/c1-3-4-5-6-7-22-19(30)32-15(12(27)9-25)16-14(23-10(2)26)11(24-18(20)21)8-13(31-16)17(28)29/h8,11-12,14-16,25,27H,3-7,9H2,1-2H3,(H,22,30)(H,23,26)(H,28,29)(H4,20,21,24)/t11?,12-,14-,15-,16?/m1/s1
InChIKeyUMNAPWVKPPHJET-VXURVKEPSA-N
MW459.50 g/mol
LogP-1.47
Rot. Bonds12

About (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 91180511) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID91180511
Molecular FormulaC19H33N5O8
Molecular Weight459.50 g/mol
Exact Mass459.23
IUPAC Name(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCNC(=O)O[C@@H](C1OC(C(=O)O)=CC(N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C19H33N5O8/c1-3-4-5-6-7-22-19(30)32-15(12(27)9-25)16-14(23-10(2)26)11(24-18(20)21)8-13(31-16)17(28)29/h8,11-12,14-16,25,27H,3-7,9H2,1-2H3,(H,22,30)(H,23,26)(H,28,29)(H4,20,21,24)/t11?,12-,14-,15-,16?/m1/s1
InChIKeyUMNAPWVKPPHJET-VXURVKEPSA-N
XLogP-1.47
TPSA218.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 5-1.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 91180511) is (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCNC(=O)O[C@@H](C1OC(C(=O)O)=CC(N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO.
What is the InChIKey of (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UMNAPWVKPPHJET-VXURVKEPSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-3-4-5-6-7-22-19(30)32-15(12(27)9-25)16-14(23-10(2)26)11(24-18(20)21)8-13(31-16)17(28)29/h8,11-12,14-16,25,27H,3-7,9H2,1-2H3,(H,22,30)(H,23,26)(H,28,29)(H4,20,21,24)/t11?,12-,14-,15-,16?/m1/s1.
What are the key properties of (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of -1.47, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 91180511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).