(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

C29H44N4O3 — CID 24875443

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cn(CCCOC)c3ccccc23)C2CC2)C1
InChIInChI=1S/C29H44N4O3/c1-4-21(5-2)16-31-28(34)22-15-23(18-30-17-22)29(35)33(25-11-12-25)20-24-19-32(13-8-14-36-3)27-10-7-6-9-26(24)27/h6-7,9-10,19,21-23,25,30H,4-5,8,11-18,20H2,1-3H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyZOUZQQJYEKPRPG-XZOQPEGZSA-N
MW496.70 g/mol
LogP3.95
Rot. Bonds13

About (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 24875443) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
PubChem CID24875443
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cn(CCCOC)c3ccccc23)C2CC2)C1
InChIInChI=1S/C29H44N4O3/c1-4-21(5-2)16-31-28(34)22-15-23(18-30-17-22)29(35)33(25-11-12-25)20-24-19-32(13-8-14-36-3)27-10-7-6-9-26(24)27/h6-7,9-10,19,21-23,25,30H,4-5,8,11-18,20H2,1-3H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyZOUZQQJYEKPRPG-XZOQPEGZSA-N
XLogP3.95
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (CID 24875443) is (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is CCC(CC)CNC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cn(CCCOC)c3ccccc23)C2CC2)C1.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The InChIKey is ZOUZQQJYEKPRPG-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-4-21(5-2)16-31-28(34)22-15-23(18-30-17-22)29(35)33(25-11-12-25)20-24-19-32(13-8-14-36-3)27-10-7-6-9-26(24)27/h6-7,9-10,19,21-23,25,30H,4-5,8,11-18,20H2,1-3H3,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 496.70 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24875443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).