(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C32H33N3O7 — CID 6670394

IUPAC(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@@H](c3coc4ccccc34)C[C@@H](OCCOCCO)O2)cc1
InChIInChI=1S/C32H33N3O7/c33-26-6-2-3-7-27(26)35-31(37)22-11-9-21(10-12-22)19-34-32(38)29-17-23(18-30(42-29)40-16-15-39-14-13-36)25-20-41-28-8-4-1-5-24(25)28/h1-12,17,20,23,30,36H,13-16,18-19,33H2,(H,34,38)(H,35,37)/t23-,30+/m1/s1
InChIKeyDDSCALDADLORDV-DJUQAAIZSA-N
MW571.63 g/mol
LogP4.32
Rot. Bonds12

About (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670394) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670394
Molecular FormulaC32H33N3O7
Molecular Weight571.63 g/mol
Exact Mass571.23
IUPAC Name(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@@H](c3coc4ccccc34)C[C@@H](OCCOCCO)O2)cc1
InChIInChI=1S/C32H33N3O7/c33-26-6-2-3-7-27(26)35-31(37)22-11-9-21(10-12-22)19-34-32(38)29-17-23(18-30(42-29)40-16-15-39-14-13-36)25-20-41-28-8-4-1-5-24(25)28/h1-12,17,20,23,30,36H,13-16,18-19,33H2,(H,34,38)(H,35,37)/t23-,30+/m1/s1
InChIKeyDDSCALDADLORDV-DJUQAAIZSA-N
XLogP4.32
TPSA145.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670394) is (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@@H](c3coc4ccccc34)C[C@@H](OCCOCCO)O2)cc1.
What is the InChIKey of (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DDSCALDADLORDV-DJUQAAIZSA-N. The full InChI is InChI=1S/C32H33N3O7/c33-26-6-2-3-7-27(26)35-31(37)22-11-9-21(10-12-22)19-34-32(38)29-17-23(18-30(42-29)40-16-15-39-14-13-36)25-20-41-28-8-4-1-5-24(25)28/h1-12,17,20,23,30,36H,13-16,18-19,33H2,(H,34,38)(H,35,37)/t23-,30+/m1/s1.
What are the key properties of (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).