(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

C37H41N3O9 — CID 6671664

IUPAC(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
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C37H41N3O9/c1-2-47-37-26(15-17-45-19-20-46-18-16-41)28(29-23-48-32-10-6-3-7-27(32)34(29)42)21-33(49-37)36(44)39-22-24-11-13-25(14-12-24)35(43)40-31-9-5-4-8-30(31)38/h3-14,21,23,26,28,37,41H,2,15-20,22,38H2,1H3,(H,39,44)(H,40,43)/t26-,28+,37-/m0/s1
InChIKeyBFIDYXYGUXBFJZ-AXEWYBTPSA-N
MW671.75 g/mol
LogP4.34
Rot. Bonds16

About (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

(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 (PubChem CID 6671664) has the molecular formula C37H41N3O9 and a molecular weight of 671.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6671664
Molecular FormulaC37H41N3O9
Molecular Weight671.75 g/mol
Exact Mass671.28
IUPAC Name(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
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C37H41N3O9/c1-2-47-37-26(15-17-45-19-20-46-18-16-41)28(29-23-48-32-10-6-3-7-27(32)34(29)42)21-33(49-37)36(44)39-22-24-11-13-25(14-12-24)35(43)40-31-9-5-4-8-30(31)38/h3-14,21,23,26,28,37,41H,2,15-20,22,38H2,1H3,(H,39,44)(H,40,43)/t26-,28+,37-/m0/s1
InChIKeyBFIDYXYGUXBFJZ-AXEWYBTPSA-N
XLogP4.34
TPSA171.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (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?
The InChIKey is BFIDYXYGUXBFJZ-AXEWYBTPSA-N. The full InChI is InChI=1S/C37H41N3O9/c1-2-47-37-26(15-17-45-19-20-46-18-16-41)28(29-23-48-32-10-6-3-7-27(32)34(29)42)21-33(49-37)36(44)39-22-24-11-13-25(14-12-24)35(43)40-31-9-5-4-8-30(31)38/h3-14,21,23,26,28,37,41H,2,15-20,22,38H2,1H3,(H,39,44)(H,40,43)/t26-,28+,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 671.75 g/mol, XLogP of 4.34, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6671664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).