[(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium

C48H71BN7O9+ — CID 132819905

About [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium

[(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium (PubChem CID 132819905) has the molecular formula C48H71BN7O9+ and a molecular weight of 900.95 g/mol. Its IUPAC name is [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium
• PubChem CID: 132819905
• Molecular Formula: C48H71BN7O9+
• Molecular Weight: 900.95 g/mol
• Exact Mass: 900.54
• IUPAC Name: [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium
• SMILES: CCCCCCc1ccc(-c2ccc(C(=O)N3CC(C[NH3+])C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1
• InChI: InChI=1S/C48H70BN7O9/c1-8-9-10-11-12-30-13-15-32(16-14-30)33-17-19-34(20-18-33)46(63)56-26-31(25-50)21-37(56)44(61)55-41(28(3)57)45(62)52-27(2)42(59)54-36(24-40(51)58)43(60)53-29(4)49-64-39-23-35-22-38(47(35,5)6)48(39,7)65-49/h13-20,27-29,31,35-39,41,57H,8-12,21-26,50H2,1-7H3,(H2,51,58)(H,52,62)(H,53,60)(H,54,59)(H,55,61)/p+1/t27-,28-,29-,31?,35-,36-,37-,38-,39+,41-,48-/m0/s1
• InChIKey: SXLSBBLEGQOAPM-XZTGLORVSA-O
• XLogP: 2.05
• TPSA: 246.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.95
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium?

The IUPAC name of [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium (CID 132819905) is [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium.

What is the SMILES notation for [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium?

The canonical SMILES for [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium is CCCCCCc1ccc(-c2ccc(C(=O)N3CC(C[NH3+])C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1.

What is the InChIKey of [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium?

The InChIKey is SXLSBBLEGQOAPM-XZTGLORVSA-O. The full InChI is InChI=1S/C48H70BN7O9/c1-8-9-10-11-12-30-13-15-32(16-14-30)33-17-19-34(20-18-33)46(63)56-26-31(25-50)21-37(56)44(61)55-41(28(3)57)45(62)52-27(2)42(59)54-36(24-40(51)58)43(60)53-29(4)49-64-39-23-35-22-38(47(35,5)6)48(39,7)65-49/h13-20,27-29,31,35-39,41,57H,8-12,21-26,50H2,1-7H3,(H2,51,58)(H,52,62)(H,53,60)(H,54,59)(H,55,61)/p+1/t27-,28-,29-,31?,35-,36-,37-,38-,39+,41-,48-/m0/s1.

What are the key properties of [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium?

[(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium has a molecular weight of 900.95 g/mol, XLogP of 2.05, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-1-[4-(4-hexylphenyl)benzoyl]pyrrolidin-3-yl]methylazanium is sourced from PubChem (CID 132819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).