[(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid

C149H200B6Cl3FN20O25 — CID 167608536

About [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid

[(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid (PubChem CID 167608536) has the molecular formula C149H200B6Cl3FN20O25 and a molecular weight of 2861.58 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
• PubChem CID: 167608536
• Molecular Formula: C149H200B6Cl3FN20O25
• Molecular Weight: 2861.58 g/mol
• Exact Mass: 2859.46
• IUPAC Name: [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2cc(F)ccc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccc(Cl)cc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccncc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2cnccc21)B(O)O.COc1ccc2c3ccccc3n(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c2c1
• InChI: InChI=1S/C26H36BN3O5.C25H32BCl2N3O4.C25H33BClN3O4.C25H33BFN3O4.2C24H33BN4O4/c1-16(2)12-21(26(32)29-24(27(33)34)13-17(3)4)28-25(31)15-30-22-9-7-6-8-19(22)20-11-10-18(35-5)14-23(20)30;1-14(2)9-20(25(33)30-23(26(34)35)10-15(3)4)29-24(32)13-31-21-7-5-16(27)11-18(21)19-12-17(28)6-8-22(19)31;1-15(2)11-20(25(32)29-23(26(33)34)12-16(3)4)28-24(31)14-30-21-8-6-5-7-18(21)19-10-9-17(27)13-22(19)30;1-15(2)11-20(25(32)29-23(26(33)34)12-16(3)4)28-24(31)14-30-21-8-6-5-7-18(21)19-13-17(27)9-10-22(19)30;1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-13-26-10-9-21(18)29;1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-9-10-26-13-21(18)29/h6-11,14,16-17,21,24,33-34H,12-13,15H2,1-5H3,(H,28,31)(H,29,32);5-8,11-12,14-15,20,23,34-35H,9-10,13H2,1-4H3,(H,29,32)(H,30,33);2*5-10,13,15-16,20,23,33-34H,11-12,14H2,1-4H3,(H,28,31)(H,29,32);2*5-10,13,15-16,19,22,32-33H,11-12,14H2,1-4H3,(H,27,30)(H,28,31)/t21-,24-;3*20-,23-;2*19-,22-/m000000/s1
• InChIKey: KSGYTTJYOWJYMO-ZKXNTVOMSA-N
• XLogP: 18.11
• TPSA: 656.55 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 61
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2861.58
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid (CID 167608536) is [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2cc(F)ccc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccc(Cl)cc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccncc21)B(O)O.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2cnccc21)B(O)O.COc1ccc2c3ccccc3n(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c2c1.

What is the InChIKey of [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?

The InChIKey is KSGYTTJYOWJYMO-ZKXNTVOMSA-N. The full InChI is InChI=1S/C26H36BN3O5.C25H32BCl2N3O4.C25H33BClN3O4.C25H33BFN3O4.2C24H33BN4O4/c1-16(2)12-21(26(32)29-24(27(33)34)13-17(3)4)28-25(31)15-30-22-9-7-6-8-19(22)20-11-10-18(35-5)14-23(20)30;1-14(2)9-20(25(33)30-23(26(34)35)10-15(3)4)29-24(32)13-31-21-7-5-16(27)11-18(21)19-12-17(28)6-8-22(19)31;1-15(2)11-20(25(32)29-23(26(33)34)12-16(3)4)28-24(31)14-30-21-8-6-5-7-18(21)19-10-9-17(27)13-22(19)30;1-15(2)11-20(25(32)29-23(26(33)34)12-16(3)4)28-24(31)14-30-21-8-6-5-7-18(21)19-13-17(27)9-10-22(19)30;1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-13-26-10-9-21(18)29;1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-9-10-26-13-21(18)29/h6-11,14,16-17,21,24,33-34H,12-13,15H2,1-5H3,(H,28,31)(H,29,32);5-8,11-12,14-15,20,23,34-35H,9-10,13H2,1-4H3,(H,29,32)(H,30,33);2*5-10,13,15-16,20,23,33-34H,11-12,14H2,1-4H3,(H,28,31)(H,29,32);2*5-10,13,15-16,19,22,32-33H,11-12,14H2,1-4H3,(H,27,30)(H,28,31)/t21-,24-;3*20-,23-;2*19-,22-/m000000/s1.

What are the key properties of [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?

[(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid has a molecular weight of 2861.58 g/mol, XLogP of 18.11, 61 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-2-[[2-(2-chlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3,6-dichlorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(3-fluorocarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-1-[[(2S)-2-[[2-(2-methoxycarbazol-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid;[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 167608536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).