(2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide

C50H74BN5O8 — CID 161494002

About (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide

(2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide (PubChem CID 161494002) has the molecular formula C50H74BN5O8 and a molecular weight of 883.98 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide
• PubChem CID: 161494002
• Molecular Formula: C50H74BN5O8
• Molecular Weight: 883.98 g/mol
• Exact Mass: 883.56
• IUPAC Name: (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CC(CCN)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
• InChI: InChI=1S/C50H74BN5O8/c1-7-8-11-33-13-15-34(16-14-33)35-17-19-36(20-18-35)41(57)28-37(23-25-53)48(62)56-40(21-22-46(54)60)42(58)26-31(2)47(61)55-39(12-9-10-24-52)43(59)27-32(3)51-63-45-30-38-29-44(49(38,4)5)50(45,6)64-51/h13-20,31-32,37-40,44-45H,7-12,21-30,52-53H2,1-6H3,(H2,54,60)(H,55,61)(H,56,62)/t31-,32-,37?,38+,39+,40+,44+,45?,50+/m1/s1
• InChIKey: AXEJHVPTFUHORR-DRNCEIOJSA-N
• XLogP: 6.27
• TPSA: 223.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide?

The IUPAC name of (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide (CID 161494002) is (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide is CCCCc1ccc(-c2ccc(C(=O)CC(CCN)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1.

What is the InChIKey of (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide?

The InChIKey is AXEJHVPTFUHORR-DRNCEIOJSA-N. The full InChI is InChI=1S/C50H74BN5O8/c1-7-8-11-33-13-15-34(16-14-33)35-17-19-36(20-18-35)41(57)28-37(23-25-53)48(62)56-40(21-22-46(54)60)42(58)26-31(2)47(61)55-39(12-9-10-24-52)43(59)27-32(3)51-63-45-30-38-29-44(49(38,4)5)50(45,6)64-51/h13-20,31-32,37-40,44-45H,7-12,21-30,52-53H2,1-6H3,(H2,54,60)(H,55,61)(H,56,62)/t31-,32-,37?,38+,39+,40+,44+,45?,50+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide?

(2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide has a molecular weight of 883.98 g/mol, XLogP of 6.27, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxooctanediamide is sourced from PubChem (CID 161494002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).