(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C28H37N3O5 — CID 6667168

IUPAC(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C28H37N3O5/c1-2-35-28-21(13-10-18-32)22(20-11-4-3-5-12-20)19-25(36-28)27(34)30-17-9-8-16-26(33)31-24-15-7-6-14-23(24)29/h3-7,11-12,14-15,19,21-22,28,32H,2,8-10,13,16-18,29H2,1H3,(H,30,34)(H,31,33)/t21-,22+,28+/m1/s1
InChIKeyNICTXGBXARBDEF-WENCSYSZSA-N
MW495.62 g/mol
LogP3.94
Rot. Bonds13

About (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667168) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667168
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C28H37N3O5/c1-2-35-28-21(13-10-18-32)22(20-11-4-3-5-12-20)19-25(36-28)27(34)30-17-9-8-16-26(33)31-24-15-7-6-14-23(24)29/h3-7,11-12,14-15,19,21-22,28,32H,2,8-10,13,16-18,29H2,1H3,(H,30,34)(H,31,33)/t21-,22+,28+/m1/s1
InChIKeyNICTXGBXARBDEF-WENCSYSZSA-N
XLogP3.94
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667168) is (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@@H](c2ccccc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NICTXGBXARBDEF-WENCSYSZSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-2-35-28-21(13-10-18-32)22(20-11-4-3-5-12-20)19-25(36-28)27(34)30-17-9-8-16-26(33)31-24-15-7-6-14-23(24)29/h3-7,11-12,14-15,19,21-22,28,32H,2,8-10,13,16-18,29H2,1H3,(H,30,34)(H,31,33)/t21-,22+,28+/m1/s1.
What are the key properties of (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.94, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).