(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C23H38N4O11 — CID 166676879

IUPAC(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCC/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C23H38N4O11/c1-3-5-34-7-9-36-11-12-37-10-8-35-6-4-25-23(24)27-16-13-18(22(32)33)38-21(19(16)26-15(2)29)20(31)17(30)14-28/h1,13,16-17,19-21,28,30-31H,4-12,14H2,2H3,(H,26,29)(H,32,33)(H3,24,25,27)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyDXBYPQTUOLLRSQ-MIGBRYPXSA-N
MW546.57 g/mol
LogP-3.45
Rot. Bonds19

About (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166676879) has the molecular formula C23H38N4O11 and a molecular weight of 546.57 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID166676879
Molecular FormulaC23H38N4O11
Molecular Weight546.57 g/mol
Exact Mass546.25
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCC/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C23H38N4O11/c1-3-5-34-7-9-36-11-12-37-10-8-35-6-4-25-23(24)27-16-13-18(22(32)33)38-21(19(16)26-15(2)29)20(31)17(30)14-28/h1,13,16-17,19-21,28,30-31H,4-12,14H2,2H3,(H,26,29)(H,32,33)(H3,24,25,27)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyDXBYPQTUOLLRSQ-MIGBRYPXSA-N
XLogP-3.45
TPSA223.65 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 5-3.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166676879) is (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCC/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DXBYPQTUOLLRSQ-MIGBRYPXSA-N. The full InChI is InChI=1S/C23H38N4O11/c1-3-5-34-7-9-36-11-12-37-10-8-35-6-4-25-23(24)27-16-13-18(22(32)33)38-21(19(16)26-15(2)29)20(31)17(30)14-28/h1,13,16-17,19-21,28,30-31H,4-12,14H2,2H3,(H,26,29)(H,32,33)(H3,24,25,27)/t16-,17+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 546.57 g/mol, XLogP of -3.45, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166676879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).