(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide

C49H68BClN4O10 — CID 158533202

About (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide

(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide (PubChem CID 158533202) has the molecular formula C49H68BClN4O10 and a molecular weight of 919.37 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide
• PubChem CID: 158533202
• Molecular Formula: C49H68BClN4O10
• Molecular Weight: 919.37 g/mol
• Exact Mass: 918.47
• IUPAC Name: (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide
• SMILES: C[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)CCCC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C49H68BClN4O10/c1-28(46(62)54-38(27-44(53)61)40(59)23-29(2)50-64-43-26-35-25-42(48(35,4)5)49(43,6)65-50)22-41(60)45(30(3)56)55-47(63)34(10-7-8-21-52)24-37(57)11-9-12-39(58)33-15-13-31(14-16-33)32-17-19-36(51)20-18-32/h13-20,28-30,34-35,38,42-43,45,56H,7-12,21-27,52H2,1-6H3,(H2,53,61)(H,54,62)(H,55,63)/t28-,29-,30-,34-,35+,38+,42+,43?,45+,49+/m1/s1
• InChIKey: XBZHUWCEZRZJTE-SXPSUHKISA-N
• XLogP: 5.96
• TPSA: 234.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.37
LogP ≤ 5	5.96
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)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide?

The IUPAC name of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide (CID 158533202) is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide.

What is the SMILES notation for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide?

The canonical SMILES for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide is C[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)CCCC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide?

The InChIKey is XBZHUWCEZRZJTE-SXPSUHKISA-N. The full InChI is InChI=1S/C49H68BClN4O10/c1-28(46(62)54-38(27-44(53)61)40(59)23-29(2)50-64-43-26-35-25-42(48(35,4)5)49(43,6)65-50)22-41(60)45(30(3)56)55-47(63)34(10-7-8-21-52)24-37(57)11-9-12-39(58)33-15-13-31(14-16-33)32-17-19-36(51)20-18-32/h13-20,28-30,34-35,38,42-43,45,56H,7-12,21-27,52H2,1-6H3,(H2,53,61)(H,54,62)(H,55,63)/t28-,29-,30-,34-,35+,38+,42+,43?,45+,49+/m1/s1.

What are the key properties of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide?

(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide has a molecular weight of 919.37 g/mol, XLogP of 5.96, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide is sourced from PubChem (CID 158533202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).