2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide

C53H65N13O11S3 — CID 46901629

About 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide

2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide (PubChem CID 46901629) has the molecular formula C53H65N13O11S3 and a molecular weight of 1156.38 g/mol. Its IUPAC name is 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide
• PubChem CID: 46901629
• Molecular Formula: C53H65N13O11S3
• Molecular Weight: 1156.38 g/mol
• Exact Mass: 1155.41
• IUPAC Name: 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide
• SMILES: CC(C)C[C@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C53H65N13O11S3/c1-26(2)16-34-51-63-37(24-79-51)48(75)58-32(18-30-12-14-31(67)15-13-30)46(73)61-35(19-39(54)68)52-62-36(23-78-52)45(72)57-21-41(70)55-20-40(69)56-22-42(71)65-43(27(3)4)50(77)59-33(17-29-10-8-7-9-11-29)47(74)66-44(28(5)6)53-64-38(25-80-53)49(76)60-34/h7-15,23-28,32-35,43-44,67H,16-22H2,1-6H3,(H2,54,68)(H,55,70)(H,56,69)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,73)(H,65,71)(H,66,74)/t32-,33+,34-,35+,43+,44+/m1/s1
• InChIKey: QHNWFWGAYHZBIR-DWEXPOFESA-N
• XLogP: 2.01
• TPSA: 363.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.38
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide?

The IUPAC name of 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide (CID 46901629) is 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide.

What is the SMILES notation for 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide?

The canonical SMILES for 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide is CC(C)C[C@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2csc1n2.

What is the InChIKey of 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide?

The InChIKey is QHNWFWGAYHZBIR-DWEXPOFESA-N. The full InChI is InChI=1S/C53H65N13O11S3/c1-26(2)16-34-51-63-37(24-79-51)48(75)58-32(18-30-12-14-31(67)15-13-30)46(73)61-35(19-39(54)68)52-62-36(23-78-52)45(72)57-21-41(70)55-20-40(69)56-22-42(71)65-43(27(3)4)50(77)59-33(17-29-10-8-7-9-11-29)47(74)66-44(28(5)6)53-64-38(25-80-53)49(76)60-34/h7-15,23-28,32-35,43-44,67H,16-22H2,1-6H3,(H2,54,68)(H,55,70)(H,56,69)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,73)(H,65,71)(H,66,74)/t32-,33+,34-,35+,43+,44+/m1/s1.

What are the key properties of 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide?

2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide has a molecular weight of 1156.38 g/mol, XLogP of 2.01, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide is sourced from PubChem (CID 46901629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).