(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

C35H46N4O8 — CID 6671958

About (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

(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 (PubChem CID 6671958) has the molecular formula C35H46N4O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6671958
• Molecular Formula: C35H46N4O8
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.33
• IUPAC Name: (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
• SMILES: CCO[C@@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C35H46N4O8/c1-3-46-35-26(15-18-44-20-21-45-19-17-40)27(28-23-39(24(2)41)31-13-7-4-10-25(28)31)22-32(47-35)34(43)37-16-9-8-14-33(42)38-30-12-6-5-11-29(30)36/h4-7,10-13,22-23,26-27,35,40H,3,8-9,14-21,36H2,1-2H3,(H,37,43)(H,38,42)/t26-,27-,35+/m0/s1
• InChIKey: MJWJLVOXOWKPLH-PDTNBVABSA-N
• XLogP: 4.20
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCO[C@@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO.

What is the InChIKey of (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?

The InChIKey is MJWJLVOXOWKPLH-PDTNBVABSA-N. The full InChI is InChI=1S/C35H46N4O8/c1-3-46-35-26(15-18-44-20-21-45-19-17-40)27(28-23-39(24(2)41)31-13-7-4-10-25(28)31)22-32(47-35)34(43)37-16-9-8-14-33(42)38-30-12-6-5-11-29(30)36/h4-7,10-13,22-23,26-27,35,40H,3,8-9,14-21,36H2,1-2H3,(H,37,43)(H,38,42)/t26-,27-,35+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 650.77 g/mol, XLogP of 4.20, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6671958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).