(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate

C41H44BrN3O8 — CID 11147124

About (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate

(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate (PubChem CID 11147124) has the molecular formula C41H44BrN3O8 and a molecular weight of 786.72 g/mol. Its IUPAC name is (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate.

Molecular Properties

• Compound Name: (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate
• PubChem CID: 11147124
• Molecular Formula: C41H44BrN3O8
• Molecular Weight: 786.72 g/mol
• Exact Mass: 785.23
• IUPAC Name: (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate
• SMILES: CC(C)(C)OC(=O)NCCCCNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccc(Br)cc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C41H44BrN3O8/c1-41(2,3)53-38(47)44-23-9-8-22-43-37(46)36(24-27-16-20-30(21-17-27)52-40(49)51-25-28-14-18-29(42)19-15-28)45-39(48)50-26-35-33-12-6-4-10-31(33)32-11-5-7-13-34(32)35/h4-7,10-21,35-36H,8-9,22-26H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)/t36-/m0/s1
• InChIKey: OXOCKRLXPLSKGK-BHVANESWSA-N
• XLogP: 8.04
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.72
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate?

The IUPAC name of (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate (CID 11147124) is (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate.

What is the SMILES notation for (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate?

The canonical SMILES for (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate is CC(C)(C)OC(=O)NCCCCNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccc(Br)cc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate?

The InChIKey is OXOCKRLXPLSKGK-BHVANESWSA-N. The full InChI is InChI=1S/C41H44BrN3O8/c1-41(2,3)53-38(47)44-23-9-8-22-43-37(46)36(24-27-16-20-30(21-17-27)52-40(49)51-25-28-14-18-29(42)19-15-28)45-39(48)50-26-35-33-12-6-4-10-31(33)32-11-5-7-13-34(32)35/h4-7,10-21,35-36H,8-9,22-26H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)/t36-/m0/s1.

What are the key properties of (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate?

(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate has a molecular weight of 786.72 g/mol, XLogP of 8.04, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate is sourced from PubChem (CID 11147124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).