tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate

C32H43Br2FN4O4 — CID 15986716

About tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate

tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate (PubChem CID 15986716) has the molecular formula C32H43Br2FN4O4 and a molecular weight of 726.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
• PubChem CID: 15986716
• Molecular Formula: C32H43Br2FN4O4
• Molecular Weight: 726.53 g/mol
• Exact Mass: 724.16
• IUPAC Name: tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
• SMILES: CN(C[C@@H](CCN1CC(N2CCOC[C@H]2CCNC(=O)OC(C)(C)C)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1
• InChI: InChI=1S/C32H43Br2FN4O4/c1-32(2,3)43-31(41)36-11-9-28-21-42-14-13-39(28)29-19-38(20-29)12-10-23(22-5-7-27(35)8-6-22)18-37(4)30(40)24-15-25(33)17-26(34)16-24/h5-8,15-17,23,28-29H,9-14,18-21H2,1-4H3,(H,36,41)/t23-,28-/m1/s1
• InChIKey: UDLLKKJRFAVRLJ-QDPGVEIFSA-N
• XLogP: 5.90
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate (CID 15986716) is tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate is CN(C[C@@H](CCN1CC(N2CCOC[C@H]2CCNC(=O)OC(C)(C)C)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1.

What is the InChIKey of tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate?

The InChIKey is UDLLKKJRFAVRLJ-QDPGVEIFSA-N. The full InChI is InChI=1S/C32H43Br2FN4O4/c1-32(2,3)43-31(41)36-11-9-28-21-42-14-13-39(28)29-19-38(20-29)12-10-23(22-5-7-27(35)8-6-22)18-37(4)30(40)24-15-25(33)17-26(34)16-24/h5-8,15-17,23,28-29H,9-14,18-21H2,1-4H3,(H,36,41)/t23-,28-/m1/s1.

What are the key properties of tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate?

tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate has a molecular weight of 726.53 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate is sourced from PubChem (CID 15986716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).