(2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid

C92H134BN7O15 — CID 160571599

About (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid

(2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid (PubChem CID 160571599) has the molecular formula C92H134BN7O15 and a molecular weight of 1588.93 g/mol. Its IUPAC name is (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid
• PubChem CID: 160571599
• Molecular Formula: C92H134BN7O15
• Molecular Weight: 1588.93 g/mol
• Exact Mass: 1588.00
• IUPAC Name: (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid
• SMILES: CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CC(=O)c2ccc(-c3ccc(CCCC)cc3)cc2)CN1)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H]3CN[C@H](C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)[C@@H](C)O)C3)cc2)cc1
• InChI: InChI=1S/C50H73BN4O8.C42H61N3O7/c1-8-9-12-33-14-16-35(17-15-33)36-18-20-37(21-19-36)41(57)26-34-25-40(53-29-34)48(61)55-46(32(4)56)43(59)23-30(2)47(60)54-39(13-10-11-22-52)42(58)24-31(3)51-62-45-28-38-27-44(49(38,5)6)50(45,7)63-51;1-8-10-12-14-34(41(50)51)44-39(48)27(3)23-37(47)38(28(4)52-42(5,6)7)45-40(49)35-24-30(26-43-35)25-36(46)33-21-19-32(20-22-33)31-17-15-29(16-18-31)13-11-9-2/h14-21,30-32,34,38-40,44-46,53,56H,8-13,22-29,52H2,1-7H3,(H,54,60)(H,55,61);15-22,27-28,30,34-35,38,43H,8-14,23-26H2,1-7H3,(H,44,48)(H,45,49)(H,50,51)/t30-,31-,32-,34-,38+,39+,40+,44+,45?,46+,50+;27-,28-,30-,34+,35+,38+/m11/s1
• InChIKey: RAPUZJBLXXMFML-HOFYFIFESA-N
• XLogP: 13.08
• TPSA: 337.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.93
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid?

The IUPAC name of (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid (CID 160571599) is (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid.

What is the SMILES notation for (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid?

The canonical SMILES for (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CC(=O)c2ccc(-c3ccc(CCCC)cc3)cc2)CN1)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H]3CN[C@H](C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)[C@@H](C)O)C3)cc2)cc1.

What is the InChIKey of (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid?

The InChIKey is RAPUZJBLXXMFML-HOFYFIFESA-N. The full InChI is InChI=1S/C50H73BN4O8.C42H61N3O7/c1-8-9-12-33-14-16-35(17-15-33)36-18-20-37(21-19-36)41(57)26-34-25-40(53-29-34)48(61)55-46(32(4)56)43(59)23-30(2)47(60)54-39(13-10-11-22-52)42(58)24-31(3)51-62-45-28-38-27-44(49(38,5)6)50(45,7)63-51;1-8-10-12-14-34(41(50)51)44-39(48)27(3)23-37(47)38(28(4)52-42(5,6)7)45-40(49)35-24-30(26-43-35)25-36(46)33-21-19-32(20-22-33)31-17-15-29(16-18-31)13-11-9-2/h14-21,30-32,34,38-40,44-46,53,56H,8-13,22-29,52H2,1-7H3,(H,54,60)(H,55,61);15-22,27-28,30,34-35,38,43H,8-14,23-26H2,1-7H3,(H,44,48)(H,45,49)(H,50,51)/t30-,31-,32-,34-,38+,39+,40+,44+,45?,46+,50+;27-,28-,30-,34+,35+,38+/m11/s1.

What are the key properties of (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid?

(2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid has a molecular weight of 1588.93 g/mol, XLogP of 13.08, 44 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid is sourced from PubChem (CID 160571599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).