(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide

C27H40N4O3 — CID 90912421

IUPAC(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)CC(C)C)C1)C1CC1
InChIInChI=1S/C27H40N4O3/c1-18(2)13-26(32)30-20-14-19(15-28-16-20)27(33)31(21-10-11-21)25(9-6-12-34-3)23-17-29-24-8-5-4-7-22(23)24/h4-5,7-8,17-21,25,28-29H,6,9-16H2,1-3H3,(H,30,32)/t19-,20-,25?/m0/s1
InChIKeyWYXRRCFVKLWIJU-QGGGIAGFSA-N
MW468.64 g/mol
LogP3.77
Rot. Bonds11

About (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide

(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide (PubChem CID 90912421) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
PubChem CID90912421
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)CC(C)C)C1)C1CC1
InChIInChI=1S/C27H40N4O3/c1-18(2)13-26(32)30-20-14-19(15-28-16-20)27(33)31(21-10-11-21)25(9-6-12-34-3)23-17-29-24-8-5-4-7-22(23)24/h4-5,7-8,17-21,25,28-29H,6,9-16H2,1-3H3,(H,30,32)/t19-,20-,25?/m0/s1
InChIKeyWYXRRCFVKLWIJU-QGGGIAGFSA-N
XLogP3.77
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide (CID 90912421) is (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)CC(C)C)C1)C1CC1.
What is the InChIKey of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The InChIKey is WYXRRCFVKLWIJU-QGGGIAGFSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-18(2)13-26(32)30-20-14-19(15-28-16-20)27(33)31(21-10-11-21)25(9-6-12-34-3)23-17-29-24-8-5-4-7-22(23)24/h4-5,7-8,17-21,25,28-29H,6,9-16H2,1-3H3,(H,30,32)/t19-,20-,25?/m0/s1.
What are the key properties of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide is sourced from PubChem (CID 90912421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).