(3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C32H43N5O3 — CID 143390498

About (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 143390498) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 143390498
• Molecular Formula: C32H43N5O3
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.34
• IUPAC Name: (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](CNC(C=O)NCc3ccccc3)C2)C2CC2)c2ccccc21
• InChI: InChI=1S/C32H43N5O3/c1-40-15-7-14-36-21-27(29-10-5-6-11-30(29)36)22-37(28-12-13-28)32(39)26-16-25(17-33-20-26)19-35-31(23-38)34-18-24-8-3-2-4-9-24/h2-6,8-11,21,23,25-26,28,31,33-35H,7,12-20,22H2,1H3/t25-,26+,31?/m1/s1
• InChIKey: ZKXHQDQRMHVNSS-FKCWEYQYSA-N
• XLogP: 3.30
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 143390498) is (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](CNC(C=O)NCc3ccccc3)C2)C2CC2)c2ccccc21.

What is the InChIKey of (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The InChIKey is ZKXHQDQRMHVNSS-FKCWEYQYSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-40-15-7-14-36-21-27(29-10-5-6-11-30(29)36)22-37(28-12-13-28)32(39)26-16-25(17-33-20-26)19-35-31(23-38)34-18-24-8-3-2-4-9-24/h2-6,8-11,21,23,25-26,28,31,33-35H,7,12-20,22H2,1H3/t25-,26+,31?/m1/s1.

What are the key properties of (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

(3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[[[1-(benzylamino)-2-oxoethyl]amino]methyl]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 143390498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).