(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H28N2O5 — CID 6671465

IUPAC(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2N)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C25H28N2O5/c1-2-30-25-17(9-7-13-28)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)27-21-11-5-4-10-20(21)26/h3-6,8,10-12,14-15,17-18,25,28H,2,7,9,13,26H2,1H3,(H,27,29)/t17-,18+,25-/m0/s1
InChIKeySXXFQCHZEMOOKL-ATLLOTDBSA-N
MW436.51 g/mol
LogP4.40
Rot. Bonds8

About (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671465) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671465
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2N)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C25H28N2O5/c1-2-30-25-17(9-7-13-28)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)27-21-11-5-4-10-20(21)26/h3-6,8,10-12,14-15,17-18,25,28H,2,7,9,13,26H2,1H3,(H,27,29)/t17-,18+,25-/m0/s1
InChIKeySXXFQCHZEMOOKL-ATLLOTDBSA-N
XLogP4.40
TPSA106.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667353
(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667164
prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671804
N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 3615375
(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668769
(2R,3S,4S)-N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667004
(2R,3R,4S)-N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671051
(2S,3S,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671664
4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4582902
(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671464
3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
CID 6667235
3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
CID 6671185

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671465) is (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccccc2N)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SXXFQCHZEMOOKL-ATLLOTDBSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-30-25-17(9-7-13-28)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)27-21-11-5-4-10-20(21)26/h3-6,8,10-12,14-15,17-18,25,28H,2,7,9,13,26H2,1H3,(H,27,29)/t17-,18+,25-/m0/s1.
What are the key properties of (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).