(3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C79H101N15O17S — CID 171425265

About (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

(3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 171425265) has the molecular formula C79H101N15O17S and a molecular weight of 1564.83 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 171425265
• Molecular Formula: C79H101N15O17S
• Molecular Weight: 1564.83 g/mol
• Exact Mass: 1563.72
• IUPAC Name: (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C79H101N15O17S/c1-44(2)30-56-76(108)93-69(46(5)6)78(110)89-59(33-49-22-26-52(96)27-23-49)74(106)91-62(41-95)71(103)84-40-67(100)86-60(36-51-37-81-55-21-15-14-20-54(51)55)75(107)90-61(34-50-24-28-53(97)29-25-50)79(111)94(7)64(35-48-18-12-9-13-19-48)77(109)88-57(31-45(3)4)73(105)92-63(72(104)82-38-65(80)98)42-112-43-68(101)87-58(32-47-16-10-8-11-17-47)70(102)83-39-66(99)85-56/h8-29,37,44-46,56-64,69,81,95-97H,30-36,38-43H2,1-7H3,(H2,80,98)(H,82,104)(H,83,102)(H,84,103)(H,85,99)(H,86,100)(H,87,101)(H,88,109)(H,89,110)(H,90,107)(H,91,106)(H,92,105)(H,93,108)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,69-/m0/s1
• InChIKey: QZRWESMJEZLUHY-KZYKFPDRSA-N
• XLogP: -0.40
• TPSA: 489.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.83
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 171425265) is (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is QZRWESMJEZLUHY-KZYKFPDRSA-N. The full InChI is InChI=1S/C79H101N15O17S/c1-44(2)30-56-76(108)93-69(46(5)6)78(110)89-59(33-49-22-26-52(96)27-23-49)74(106)91-62(41-95)71(103)84-40-67(100)86-60(36-51-37-81-55-21-15-14-20-54(51)55)75(107)90-61(34-50-24-28-53(97)29-25-50)79(111)94(7)64(35-48-18-12-9-13-19-48)77(109)88-57(31-45(3)4)73(105)92-63(72(104)82-38-65(80)98)42-112-43-68(101)87-58(32-47-16-10-8-11-17-47)70(102)83-39-66(99)85-56/h8-29,37,44-46,56-64,69,81,95-97H,30-36,38-43H2,1-7H3,(H2,80,98)(H,82,104)(H,83,102)(H,84,103)(H,85,99)(H,86,100)(H,87,101)(H,88,109)(H,89,110)(H,90,107)(H,91,106)(H,92,105)(H,93,108)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,69-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

(3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 1564.83 g/mol, XLogP of -0.40, 19 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,21S,24S,27S,30S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24-bis[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10-methyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 171425265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).