(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide

C31H43N3O8 — CID 6671002

IUPAC(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C31H43N3O8/c1-3-41-31-24(11-16-39-18-19-40-17-15-35)25(26-21-34(22(2)36)27-9-5-4-8-23(26)27)20-28(42-31)30(38)32-12-7-14-33-13-6-10-29(33)37/h4-5,8-9,20-21,24-25,31,35H,3,6-7,10-19H2,1-2H3,(H,32,38)/t24-,25-,31+/m1/s1
InChIKeyXRYZITFMZKBYMP-UOMUQXIMSA-N
MW585.70 g/mol
LogP2.82
Rot. Bonds16

About (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671002) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671002
Molecular FormulaC31H43N3O8
Molecular Weight585.70 g/mol
Exact Mass585.31
IUPAC Name(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C31H43N3O8/c1-3-41-31-24(11-16-39-18-19-40-17-15-35)25(26-21-34(22(2)36)27-9-5-4-8-23(26)27)20-28(42-31)30(38)32-12-7-14-33-13-6-10-29(33)37/h4-5,8-9,20-21,24-25,31,35H,3,6-7,10-19H2,1-2H3,(H,32,38)/t24-,25-,31+/m1/s1
InChIKeyXRYZITFMZKBYMP-UOMUQXIMSA-N
XLogP2.82
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671002) is (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is XRYZITFMZKBYMP-UOMUQXIMSA-N. The full InChI is InChI=1S/C31H43N3O8/c1-3-41-31-24(11-16-39-18-19-40-17-15-35)25(26-21-34(22(2)36)27-9-5-4-8-23(26)27)20-28(42-31)30(38)32-12-7-14-33-13-6-10-29(33)37/h4-5,8-9,20-21,24-25,31,35H,3,6-7,10-19H2,1-2H3,(H,32,38)/t24-,25-,31+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 585.70 g/mol, XLogP of 2.82, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).