3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile

C71H100ClN13O12 — CID 156691829

About 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile

3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile (PubChem CID 156691829) has the molecular formula C71H100ClN13O12 and a molecular weight of 1363.11 g/mol. Its IUPAC name is 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile
• PubChem CID: 156691829
• Molecular Formula: C71H100ClN13O12
• Molecular Weight: 1363.11 g/mol
• Exact Mass: 1361.73
• IUPAC Name: 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H100ClN13O12/c1-15-46(6)63-71(97)80(10)42-61(88)78(8)43-62(89)82(12)57(38-49-27-29-52(72)30-28-49)69(95)79(9)41-59(86)74-53(36-50-25-22-26-51(35-50)40-73)65(91)75-54(33-44(2)3)67(93)84(14)58(37-48-23-18-16-19-24-48)70(96)83(13)56(34-45(4)5)66(92)76-55(68(94)85-31-20-17-21-32-85)39-60(87)81(11)47(7)64(90)77-63/h16,18-19,22-30,35,44-47,53-58,63H,15,17,20-21,31-34,36-39,41-43H2,1-14H3,(H,74,86)(H,75,91)(H,76,92)(H,77,90)/t46-,47-,53-,54-,55+,56-,57-,58-,63-/m0/s1
• InChIKey: WXINWVFAIJKZRT-DPHYMPPYSA-N
• XLogP: 3.44
• TPSA: 302.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.11
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile (CID 156691829) is 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile?

The InChIKey is WXINWVFAIJKZRT-DPHYMPPYSA-N. The full InChI is InChI=1S/C71H100ClN13O12/c1-15-46(6)63-71(97)80(10)42-61(88)78(8)43-62(89)82(12)57(38-49-27-29-52(72)30-28-49)69(95)79(9)41-59(86)74-53(36-50-25-22-26-51(35-50)40-73)65(91)75-54(33-44(2)3)67(93)84(14)58(37-48-23-18-16-19-24-48)70(96)83(13)56(34-45(4)5)66(92)76-55(68(94)85-31-20-17-21-32-85)39-60(87)81(11)47(7)64(90)77-63/h16,18-19,22-30,35,44-47,53-58,63H,15,17,20-21,31-34,36-39,41-43H2,1-14H3,(H,74,86)(H,75,91)(H,76,92)(H,77,90)/t46-,47-,53-,54-,55+,56-,57-,58-,63-/m0/s1.

What are the key properties of 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile?

3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile has a molecular weight of 1363.11 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,25,30,31-octamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-12-yl]methyl]benzonitrile is sourced from PubChem (CID 156691829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).