(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H39N5O5 — CID 506017

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C22H39N5O5/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26)/t16-,18+,19+/m0/s1
InChIKeyMWFDJWINITVGDL-QXAKKESOSA-N
MW453.58 g/mol
LogP1.49
Rot. Bonds14

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 506017) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID506017
Molecular FormulaC22H39N5O5
Molecular Weight453.58 g/mol
Exact Mass453.30
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C22H39N5O5/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26)/t16-,18+,19+/m0/s1
InChIKeyMWFDJWINITVGDL-QXAKKESOSA-N
XLogP1.49
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 506017) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MWFDJWINITVGDL-QXAKKESOSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26)/t16-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 1.49, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 506017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).