(2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid

C45H55BBr2Cl2N8O3 — CID 91484954

About (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid

(2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid (PubChem CID 91484954) has the molecular formula C45H55BBr2Cl2N8O3 and a molecular weight of 997.51 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid
• PubChem CID: 91484954
• Molecular Formula: C45H55BBr2Cl2N8O3
• Molecular Weight: 997.51 g/mol
• Exact Mass: 994.22
• IUPAC Name: (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid
• SMILES: CCC(NB(C)O)C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.CC[C@H](N)C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C23H29BBrClN4O2.C22H26BrClN4O/c1-3-20(28-24(2)32)23(31)30-10-8-29(9-11-30)22-19-7-6-18(26)13-15(19)4-5-16-12-17(25)14-27-21(16)22;1-2-19(25)22(29)28-9-7-27(8-10-28)21-18-6-5-17(24)12-14(18)3-4-15-11-16(23)13-26-20(15)21/h6-7,12-14,20,22,28,32H,3-5,8-11H2,1-2H3;5-6,11-13,19,21H,2-4,7-10,25H2,1H3/t;19-,21?/m.0/s1
• InChIKey: XCDIVSQJFAIGDC-NNGHTFQRSA-N
• XLogP: 6.88
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid?

The IUPAC name of (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid (CID 91484954) is (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid.

What is the SMILES notation for (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid?

The canonical SMILES for (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid is CCC(NB(C)O)C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.CC[C@H](N)C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid?

The InChIKey is XCDIVSQJFAIGDC-NNGHTFQRSA-N. The full InChI is InChI=1S/C23H29BBrClN4O2.C22H26BrClN4O/c1-3-20(28-24(2)32)23(31)30-10-8-29(9-11-30)22-19-7-6-18(26)13-15(19)4-5-16-12-17(25)14-27-21(16)22;1-2-19(25)22(29)28-9-7-27(8-10-28)21-18-6-5-17(24)12-14(18)3-4-15-11-16(23)13-26-20(15)21/h6-7,12-14,20,22,28,32H,3-5,8-11H2,1-2H3;5-6,11-13,19,21H,2-4,7-10,25H2,1H3/t;19-,21?/m.0/s1.

What are the key properties of (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid?

(2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid has a molecular weight of 997.51 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]butan-1-one;N-[1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 91484954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).