2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide

About 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide

2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide (PubChem CID 70006425) has the molecular formula C30H41F2IN4O3 and a molecular weight of 670.58 g/mol. Its IUPAC name is 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
PubChem CID	70006425
Molecular Formula	C30H41F2IN4O3
Molecular Weight	670.58 g/mol
Exact Mass	670.22
IUPAC Name	2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
SMILES	CCCCN1C(=O)CN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(I)c2)C[C@@H]1C(C)C
InChI	InChI=1S/C30H41F2IN4O3/c1-4-5-9-37-27(20(2)3)17-36(19-30(37)40)18-29(39)35-26(13-22-10-23(31)14-24(32)11-22)28(38)16-34-15-21-7-6-8-25(33)12-21/h6-8,10-12,14,20,26-28,34,38H,4-5,9,13,15-19H2,1-3H3,(H,35,39)/t26-,27+,28-/m0/s1
InChIKey	VLMVXXGBXNECKS-IARZGTGTSA-N
XLogP	3.72
TPSA	84.91 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?

The IUPAC name of 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide (CID 70006425) is 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide.

What is the SMILES notation for 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?

The canonical SMILES for 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide is CCCCN1C(=O)CN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(I)c2)C[C@@H]1C(C)C.

What is the InChIKey of 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?

The InChIKey is VLMVXXGBXNECKS-IARZGTGTSA-N. The full InChI is InChI=1S/C30H41F2IN4O3/c1-4-5-9-37-27(20(2)3)17-36(19-30(37)40)18-29(39)35-26(13-22-10-23(31)14-24(32)11-22)28(38)16-34-15-21-7-6-8-25(33)12-21/h6-8,10-12,14,20,26-28,34,38H,4-5,9,13,15-19H2,1-3H3,(H,35,39)/t26-,27+,28-/m0/s1.

What are the key properties of 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?

2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide has a molecular weight of 670.58 g/mol, XLogP of 3.72, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide is sourced from PubChem (CID 70006425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).