N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide

C36H49BrN6O8 — CID 90934656

About N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide

N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide (PubChem CID 90934656) has the molecular formula C36H49BrN6O8 and a molecular weight of 773.73 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide
• PubChem CID: 90934656
• Molecular Formula: C36H49BrN6O8
• Molecular Weight: 773.73 g/mol
• Exact Mass: 772.28
• IUPAC Name: N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide
• SMILES: CCCCC=CC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C36H49BrN6O8/c1-5-6-7-8-16-30(44)39-26(20-24-12-9-13-25(37)19-24)32(46)40-27-21-51-36(50)29-15-11-18-43(29)33(47)22(2)38-31(45)23(3)41(4)35(49)28-14-10-17-42(28)34(27)48/h8-9,12-13,16,19,22-23,26-29H,5-7,10-11,14-15,17-18,20-21H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t22-,23-,26-,27-,28-,29-/m0/s1
• InChIKey: VPNJMMLOMPPWGM-UITFUAMFSA-N
• XLogP: 1.60
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.73
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide (CID 90934656) is N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide.

What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide is CCCCC=CC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The InChIKey is VPNJMMLOMPPWGM-UITFUAMFSA-N. The full InChI is InChI=1S/C36H49BrN6O8/c1-5-6-7-8-16-30(44)39-26(20-24-12-9-13-25(37)19-24)32(46)40-27-21-51-36(50)29-15-11-18-43(29)33(47)22(2)38-31(45)23(3)41(4)35(49)28-14-10-17-42(28)34(27)48/h8-9,12-13,16,19,22-23,26-29H,5-7,10-11,14-15,17-18,20-21H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t22-,23-,26-,27-,28-,29-/m0/s1.

What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide has a molecular weight of 773.73 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-bromophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide is sourced from PubChem (CID 90934656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).