(3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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

C87H109N15O18S — CID 171425250

About (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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 171425250) has the molecular formula C87H109N15O18S and a molecular weight of 1684.98 g/mol. Its IUPAC name is (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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: 171425250
• Molecular Formula: C87H109N15O18S
• Molecular Weight: 1684.98 g/mol
• Exact Mass: 1683.78
• IUPAC Name: (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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)[C@H](Cc2ccc(O)cc2)NC(=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(Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C87H109N15O18S/c1-48(2)35-63-78(111)100-71(77(110)90-44-73(88)107)46-121-47-74(108)92-65(37-52-17-11-9-12-18-52)79(112)95-66(38-54-23-29-58(104)30-24-54)80(113)94-64(36-49(3)4)83(116)101-75(50(5)6)86(119)97-67(39-55-25-31-59(105)32-26-55)81(114)99-70(45-103)84(117)91-51(7)76(109)93-68(42-57-43-89-62-22-16-15-21-61(57)62)82(115)98-69(40-56-27-33-60(106)34-28-56)87(120)102(8)72(85(118)96-63)41-53-19-13-10-14-20-53/h9-34,43,48-51,63-72,75,89,103-106H,35-42,44-47H2,1-8H3,(H2,88,107)(H,90,110)(H,91,117)(H,92,108)(H,93,109)(H,94,113)(H,95,112)(H,96,118)(H,97,119)(H,98,115)(H,99,114)(H,100,111)(H,101,116)/t51-,63+,64+,65+,66+,67+,68+,69?,70+,71+,72+,75+/m1/s1
• InChIKey: JHIGYFMRLYPACP-YZEPHKAISA-N
• XLogP: 1.31
• TPSA: 509.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.98
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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 171425250) is (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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)[C@H](Cc2ccc(O)cc2)NC(=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(Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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 JHIGYFMRLYPACP-YZEPHKAISA-N. The full InChI is InChI=1S/C87H109N15O18S/c1-48(2)35-63-78(111)100-71(77(110)90-44-73(88)107)46-121-47-74(108)92-65(37-52-17-11-9-12-18-52)79(112)95-66(38-54-23-29-58(104)30-24-54)80(113)94-64(36-49(3)4)83(116)101-75(50(5)6)86(119)97-67(39-55-25-31-59(105)32-26-55)81(114)99-70(45-103)84(117)91-51(7)76(109)93-68(42-57-43-89-62-22-16-15-21-61(57)62)82(115)98-69(40-56-27-33-60(106)34-28-56)87(120)102(8)72(85(118)96-63)41-53-19-13-10-14-20-53/h9-34,43,48-51,63-72,75,89,103-106H,35-42,44-47H2,1-8H3,(H2,88,107)(H,90,110)(H,91,117)(H,92,108)(H,93,109)(H,94,113)(H,95,112)(H,96,118)(H,97,119)(H,98,115)(H,99,114)(H,100,111)(H,101,116)/t51-,63+,64+,65+,66+,67+,68+,69?,70+,71+,72+,75+/m1/s1.

What are the key properties of (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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 1684.98 g/mol, XLogP of 1.31, 21 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-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 171425250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).