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

C45H65BN4O9 — CID 148582370

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

(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 148582370) has the molecular formula C45H65BN4O9 and a molecular weight of 816.85 g/mol. Its IUPAC name is (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
• PubChem CID: 148582370
• Molecular Formula: C45H65BN4O9
• Molecular Weight: 816.85 g/mol
• Exact Mass: 816.48
• IUPAC Name: (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
• SMILES: C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)C(NC(=O)[C@H](CCN)CC(=O)c1ccc(C#CC#CCCO)cc1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C45H65BN4O9/c1-28(42(56)49-35(14-10-11-20-47)37(54)24-29(2)46-58-40-27-34-26-39(44(34,4)5)45(40,6)59-46)23-38(55)41(30(3)52)50-43(57)33(19-21-48)25-36(53)32-17-15-31(16-18-32)13-9-7-8-12-22-51/h15-18,28-30,33-35,39-41,51-52H,10-12,14,19-27,47-48H2,1-6H3,(H,49,56)(H,50,57)/t28-,29-,30-,33-,34+,35+,39+,40-,41?,45+/m1/s1
• InChIKey: MYZIGIOGRCQRGS-DOCAIVMCSA-N
• XLogP: 3.11
• TPSA: 220.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 148582370) is (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.

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

The canonical SMILES for (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)C(NC(=O)[C@H](CCN)CC(=O)c1ccc(C#CC#CCCO)cc1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

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

The InChIKey is MYZIGIOGRCQRGS-DOCAIVMCSA-N. The full InChI is InChI=1S/C45H65BN4O9/c1-28(42(56)49-35(14-10-11-20-47)37(54)24-29(2)46-58-40-27-34-26-39(44(34,4)5)45(40,6)59-46)23-38(55)41(30(3)52)50-43(57)33(19-21-48)25-36(53)32-17-15-31(16-18-32)13-9-7-8-12-22-51/h15-18,28-30,33-35,39-41,51-52H,10-12,14,19-27,47-48H2,1-6H3,(H,49,56)(H,50,57)/t28-,29-,30-,33-,34+,35+,39+,40-,41?,45+/m1/s1.

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

(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 816.85 g/mol, XLogP of 3.11, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(6-hydroxyhexa-1,3-diynyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 148582370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).