azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)

C63H84Br3N13O12 — CID 172806046

About azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)

azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid) (PubChem CID 172806046) has the molecular formula C63H84Br3N13O12 and a molecular weight of 1455.16 g/mol. Its IUPAC name is azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid).

Molecular Properties

• Compound Name: azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)
• PubChem CID: 172806046
• Molecular Formula: C63H84Br3N13O12
• Molecular Weight: 1455.16 g/mol
• Exact Mass: 1451.39
• IUPAC Name: azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)
• SMILES: CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.N
• InChI: InChI=1S/3C21H27BrN4O4.H3N/c3*1-12(2)17(25-20(28)29)18(27)26-11-15(30-4)9-21(26,3)19-23-10-16(24-19)13-5-7-14(22)8-6-13;/h3*5-8,10,12,15,17,25H,9,11H2,1-4H3,(H,23,24)(H,28,29);1H3/t3*15-,17-,21-;/m000./s1
• InChIKey: RNHKEJOJYFSQSA-BAEYTRORSA-N
• XLogP: 10.94
• TPSA: 357.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.16
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)?

The IUPAC name of azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid) (CID 172806046) is azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid).

What is the SMILES notation for azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)?

The canonical SMILES for azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid) is CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.CO[C@@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)C)[C@](C)(c2ncc(-c3ccc(Br)cc3)[nH]2)C1.N.

What is the InChIKey of azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)?

The InChIKey is RNHKEJOJYFSQSA-BAEYTRORSA-N. The full InChI is InChI=1S/3C21H27BrN4O4.H3N/c3*1-12(2)17(25-20(28)29)18(27)26-11-15(30-4)9-21(26,3)19-23-10-16(24-19)13-5-7-14(22)8-6-13;/h3*5-8,10,12,15,17,25H,9,11H2,1-4H3,(H,23,24)(H,28,29);1H3/t3*15-,17-,21-;/m000./s1.

What are the key properties of azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid)?

azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid) has a molecular weight of 1455.16 g/mol, XLogP of 10.94, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tris([(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxy-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid) is sourced from PubChem (CID 172806046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).