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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

C165H233BN10O20 — CID 157358525

About 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (PubChem CID 157358525) has the molecular formula C165H233BN10O20 and a molecular weight of 2687.54 g/mol. Its IUPAC name is 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
• PubChem CID: 157358525
• Molecular Formula: C165H233BN10O20
• Molecular Weight: 2687.54 g/mol
• Exact Mass: 2685.76
• IUPAC Name: 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
• SMILES: CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C1CCN(Cc2ccc(-c3ccc(CCCC)cc3)cc2)CC1)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(C=O)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(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)CC3)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(C(=O)OCC)CC3)cc2)cc1.CCOC(=O)C1CCNCC1
• InChI: InChI=1S/C50H75BN4O7.C42H63N3O6.C25H33NO2.C23H29NO2.C17H18O.C8H15NO2/c1-8-9-12-35-14-18-37(19-15-35)38-20-16-36(17-21-38)31-55-25-22-39(23-26-55)48(60)54-46(34(4)56)43(58)27-32(2)47(59)53-41(13-10-11-24-52)42(57)28-33(3)51-61-45-30-40-29-44(49(40,5)6)50(45,7)62-51;1-8-10-12-14-36(41(49)50)43-39(47)29(3)27-37(46)38(30(4)51-42(5,6)7)44-40(48)35-23-25-45(26-24-35)28-32-17-21-34(22-18-32)33-19-15-31(16-20-33)13-11-9-2;1-3-5-6-20-7-11-22(12-8-20)23-13-9-21(10-14-23)19-26-17-15-24(16-18-26)25(27)28-4-2;1-2-3-4-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-24-15-13-22(14-16-24)23(25)26;1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17;1-2-11-8(10)7-3-5-9-6-4-7/h14-21,32-34,39-41,44-46,56H,8-13,22-31,52H2,1-7H3,(H,53,59)(H,54,60);15-22,29-30,35-36,38H,8-14,23-28H2,1-7H3,(H,43,47)(H,44,48)(H,49,50);7-14,24H,3-6,15-19H2,1-2H3;5-12,22H,2-4,13-17H2,1H3,(H,25,26);5-13H,2-4H2,1H3;7,9H,2-6H2,1H3/t32-,33-,34-,40+,41+,44+,45?,46+,50+;29-,30-,36+,38+;;;;/m11..../s1
• InChIKey: BIJCZFIFTKXJTL-ATIFSEDUSA-N
• XLogP: 29.92
• TPSA: 410.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 64
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2687.54
LogP ≤ 5	29.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The IUPAC name of 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (CID 157358525) is 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.

What is the SMILES notation for 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The canonical SMILES for 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C1CCN(Cc2ccc(-c3ccc(CCCC)cc3)cc2)CC1)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(C=O)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(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)CC3)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)cc1.CCCCc1ccc(-c2ccc(CN3CCC(C(=O)OCC)CC3)cc2)cc1.CCOC(=O)C1CCNCC1.

What is the InChIKey of 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The InChIKey is BIJCZFIFTKXJTL-ATIFSEDUSA-N. The full InChI is InChI=1S/C50H75BN4O7.C42H63N3O6.C25H33NO2.C23H29NO2.C17H18O.C8H15NO2/c1-8-9-12-35-14-18-37(19-15-35)38-20-16-36(17-21-38)31-55-25-22-39(23-26-55)48(60)54-46(34(4)56)43(58)27-32(2)47(59)53-41(13-10-11-24-52)42(57)28-33(3)51-61-45-30-40-29-44(49(40,5)6)50(45,7)62-51;1-8-10-12-14-36(41(49)50)43-39(47)29(3)27-37(46)38(30(4)51-42(5,6)7)44-40(48)35-23-25-45(26-24-35)28-32-17-21-34(22-18-32)33-19-15-31(16-20-33)13-11-9-2;1-3-5-6-20-7-11-22(12-8-20)23-13-9-21(10-14-23)19-26-17-15-24(16-18-26)25(27)28-4-2;1-2-3-4-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-24-15-13-22(14-16-24)23(25)26;1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17;1-2-11-8(10)7-3-5-9-6-4-7/h14-21,32-34,39-41,44-46,56H,8-13,22-31,52H2,1-7H3,(H,53,59)(H,54,60);15-22,29-30,35-36,38H,8-14,23-28H2,1-7H3,(H,43,47)(H,44,48)(H,49,50);7-14,24H,3-6,15-19H2,1-2H3;5-12,22H,2-4,13-17H2,1H3,(H,25,26);5-13H,2-4H2,1H3;7,9H,2-6H2,1H3/t32-,33-,34-,40+,41+,44+,45?,46+,50+;29-,30-,36+,38+;;;;/m11..../s1.

What are the key properties of 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate has a molecular weight of 2687.54 g/mol, XLogP of 29.92, 64 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is sourced from PubChem (CID 157358525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).