(4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one

C32H42N4O4 — CID 67535434

About (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one

(4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one (PubChem CID 67535434) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one
• PubChem CID: 67535434
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(N4C[C@H](O)CC4=O)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C32H42N4O4/c1-22-28-8-3-4-9-29(28)35(15-6-16-40-2)32(22)24-7-5-14-34(20-24)30(38)18-25(33)17-23-10-12-26(13-11-23)36-21-27(37)19-31(36)39/h3-4,8-13,24-25,27,37H,5-7,14-21,33H2,1-2H3/t24?,25-,27-/m1/s1
• InChIKey: UHZNJLYVPZCRRP-PGBPLXCKSA-N
• XLogP: 3.75
• TPSA: 101.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one?

The IUPAC name of (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one (CID 67535434) is (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one.

What is the SMILES notation for (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one?

The canonical SMILES for (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(N4C[C@H](O)CC4=O)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one?

The InChIKey is UHZNJLYVPZCRRP-PGBPLXCKSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-22-28-8-3-4-9-29(28)35(15-6-16-40-2)32(22)24-7-5-14-34(20-24)30(38)18-25(33)17-23-10-12-26(13-11-23)36-21-27(37)19-31(36)39/h3-4,8-13,24-25,27,37H,5-7,14-21,33H2,1-2H3/t24?,25-,27-/m1/s1.

What are the key properties of (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one?

(4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 546.71 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 67535434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).