(2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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

C46H68BClN4O9S — CID 158877633

About (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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 158877633) has the molecular formula C46H68BClN4O9S and a molecular weight of 899.40 g/mol. Its IUPAC name is (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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: 158877633
• Molecular Formula: C46H68BClN4O9S
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.45
• IUPAC Name: (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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@@H](NC(=O)[C@H](CCCCN)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C46H68BClN4O9S/c1-28(43(56)51-37(12-8-10-22-50)38(54)24-29(2)47-60-41-26-34-25-40(45(34,4)5)46(41,6)61-47)23-39(55)42(30(3)53)52-44(57)33(11-7-9-21-49)27-62(58,59)36-19-15-32(16-20-36)31-13-17-35(48)18-14-31/h13-20,28-30,33-34,37,40-42,53H,7-12,21-27,49-50H2,1-6H3,(H,51,56)(H,52,57)/t28-,29-,30-,33-,34+,37+,40+,41-,42+,46+/m1/s1
• InChIKey: VDGQYBCFDLJHMV-UOKJKFQBSA-N
• XLogP: 5.68
• TPSA: 217.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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 158877633) is (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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@@H](NC(=O)[C@H](CCCCN)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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 VDGQYBCFDLJHMV-UOKJKFQBSA-N. The full InChI is InChI=1S/C46H68BClN4O9S/c1-28(43(56)51-37(12-8-10-22-50)38(54)24-29(2)47-60-41-26-34-25-40(45(34,4)5)46(41,6)61-47)23-39(55)42(30(3)53)52-44(57)33(11-7-9-21-49)27-62(58,59)36-19-15-32(16-20-36)31-13-17-35(48)18-14-31/h13-20,28-30,33-34,37,40-42,53H,7-12,21-27,49-50H2,1-6H3,(H,51,56)(H,52,57)/t28-,29-,30-,33-,34+,37+,40+,41-,42+,46+/m1/s1.

What are the key properties of (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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 899.40 g/mol, XLogP of 5.68, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]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 158877633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).