(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C35H38N4O6 — CID 6667305

IUPAC(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C35H38N4O6/c1-23(41)39-20-28(27-8-2-5-11-31(27)39)26-18-32(45-34(19-26)44-22-25-15-13-24(21-40)14-16-25)35(43)37-17-7-6-12-33(42)38-30-10-4-3-9-29(30)36/h2-5,8-11,13-16,18,20,26,34,40H,6-7,12,17,19,21-22,36H2,1H3,(H,37,43)(H,38,42)/t26-,34+/m1/s1
InChIKeyTWAPJMNENWDWPF-SFRLIIPVSA-N
MW610.71 g/mol
LogP5.23
Rot. Bonds12

About (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667305) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667305
Molecular FormulaC35H38N4O6
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C35H38N4O6/c1-23(41)39-20-28(27-8-2-5-11-31(27)39)26-18-32(45-34(19-26)44-22-25-15-13-24(21-40)14-16-25)35(43)37-17-7-6-12-33(42)38-30-10-4-3-9-29(30)36/h2-5,8-11,13-16,18,20,26,34,40H,6-7,12,17,19,21-22,36H2,1H3,(H,37,43)(H,38,42)/t26-,34+/m1/s1
InChIKeyTWAPJMNENWDWPF-SFRLIIPVSA-N
XLogP5.23
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.23
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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Related Compounds

(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668512
N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 5016535
(2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671163
(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669307
(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930774
(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671958
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670468
(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670255
(2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669827
(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667239
(2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669663
(2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668371

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667305) is (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)n1cc([C@@H]2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is TWAPJMNENWDWPF-SFRLIIPVSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-23(41)39-20-28(27-8-2-5-11-31(27)39)26-18-32(45-34(19-26)44-22-25-15-13-24(21-40)14-16-25)35(43)37-17-7-6-12-33(42)38-30-10-4-3-9-29(30)36/h2-5,8-11,13-16,18,20,26,34,40H,6-7,12,17,19,21-22,36H2,1H3,(H,37,43)(H,38,42)/t26-,34+/m1/s1.
What are the key properties of (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).