(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide

C45H64BClN4O7 — CID 157281085

About (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide

(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide (PubChem CID 157281085) has the molecular formula C45H64BClN4O7 and a molecular weight of 819.29 g/mol. Its IUPAC name is (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide
• PubChem CID: 157281085
• Molecular Formula: C45H64BClN4O7
• Molecular Weight: 819.29 g/mol
• Exact Mass: 818.46
• IUPAC Name: (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C45H64BClN4O7/c1-26(2)20-36(39(54)22-28(4)46-57-41-25-33-24-40(44(33,5)6)45(41,7)58-46)51-42(55)27(3)21-38(53)35(17-19-49)50-43(56)32(16-18-48)23-37(52)31-10-8-29(9-11-31)30-12-14-34(47)15-13-30/h8-15,26-28,32-33,35-36,40-41H,16-25,48-49H2,1-7H3,(H,50,56)(H,51,55)/t27-,28-,32-,33+,35+,36+,40+,41?,45+/m1/s1
• InChIKey: OWDGVLFOSAFWJH-YKGYXWKDSA-N
• XLogP: 6.58
• TPSA: 179.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.29
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide (CID 157281085) is (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide is CC(C)C[C@H](NC(=O)[C@H](C)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide?

The InChIKey is OWDGVLFOSAFWJH-YKGYXWKDSA-N. The full InChI is InChI=1S/C45H64BClN4O7/c1-26(2)20-36(39(54)22-28(4)46-57-41-25-33-24-40(44(33,5)6)45(41,7)58-46)51-42(55)27(3)21-38(53)35(17-19-49)50-43(56)32(16-18-48)23-37(52)31-10-8-29(9-11-31)30-12-14-34(47)15-13-30/h8-15,26-28,32-33,35-36,40-41H,16-25,48-49H2,1-7H3,(H,50,56)(H,51,55)/t27-,28-,32-,33+,35+,36+,40+,41?,45+/m1/s1.

What are the key properties of (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide?

(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide has a molecular weight of 819.29 g/mol, XLogP of 6.58, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide is sourced from PubChem (CID 157281085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).