(2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C34H39BrN4O4 — CID 155551177

About (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 155551177) has the molecular formula C34H39BrN4O4 and a molecular weight of 647.61 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• PubChem CID: 155551177
• Molecular Formula: C34H39BrN4O4
• Molecular Weight: 647.61 g/mol
• Exact Mass: 646.22
• IUPAC Name: (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• SMILES: CC(C)[C@@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CCN(Cc2ccc(Br)cc2)CC1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C34H39BrN4O4/c1-23(2)31(39-33(42)27-10-6-7-11-28(27)34(39)43)32(41)36-29(20-24-8-4-3-5-9-24)30(40)22-38-18-16-37(17-19-38)21-25-12-14-26(35)15-13-25/h3-15,23,29-31,40H,16-22H2,1-2H3,(H,36,41)/t29-,30+,31+/m1/s1
• InChIKey: WUPMZSHREXCKPL-AYQJTBPPSA-N
• XLogP: 3.98
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 155551177) is (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CCN(Cc2ccc(Br)cc2)CC1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The InChIKey is WUPMZSHREXCKPL-AYQJTBPPSA-N. The full InChI is InChI=1S/C34H39BrN4O4/c1-23(2)31(39-33(42)27-10-6-7-11-28(27)34(39)43)32(41)36-29(20-24-8-4-3-5-9-24)30(40)22-38-18-16-37(17-19-38)21-25-12-14-26(35)15-13-25/h3-15,23,29-31,40H,16-22H2,1-2H3,(H,36,41)/t29-,30+,31+/m1/s1.

What are the key properties of (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

(2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 647.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 155551177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).