(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C88H125N21O17S — CID 146243491

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 146243491) has the molecular formula C88H125N21O17S and a molecular weight of 1781.16 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 146243491
• Molecular Formula: C88H125N21O17S
• Molecular Weight: 1781.16 g/mol
• Exact Mass: 1779.93
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: CCCC[C@H]1CN(C)[C@@H](CCCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H125N21O17S/c1-11-14-27-57-45-105(7)71(32-15-12-2)83(121)98-62(24-13-3)79(117)104-70(78(116)94-44-74(90)112)48-127-49-76(114)97-66(36-53-25-17-16-18-26-53)86(124)107(9)52(6)77(115)100-68(40-73(89)111)88(126)109-34-23-33-72(109)84(122)99-64(39-56-43-91-50-95-56)81(119)101-65(35-51(4)5)85(123)106(8)46-75(113)96-63(37-54-41-92-60-30-21-19-28-58(54)60)80(118)103-69(47-110)82(120)102-67(87(125)108(57)10)38-55-42-93-61-31-22-20-29-59(55)61/h16-22,25-26,28-31,41-43,50-52,57,62-72,92-93,110H,11-15,23-24,27,32-40,44-49H2,1-10H3,(H2,89,111)(H2,90,112)(H,91,95)(H,94,116)(H,96,113)(H,97,114)(H,98,121)(H,99,122)(H,100,115)(H,101,119)(H,102,120)(H,103,118)(H,104,117)/t52-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: ZMLKMWFWJABZRJ-LKAFMHITSA-N
• XLogP: -0.13
• TPSA: 542.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.16
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 146243491) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is CCCC[C@H]1CN(C)[C@@H](CCCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is ZMLKMWFWJABZRJ-LKAFMHITSA-N. The full InChI is InChI=1S/C88H125N21O17S/c1-11-14-27-57-45-105(7)71(32-15-12-2)83(121)98-62(24-13-3)79(117)104-70(78(116)94-44-74(90)112)48-127-49-76(114)97-66(36-53-25-17-16-18-26-53)86(124)107(9)52(6)77(115)100-68(40-73(89)111)88(126)109-34-23-33-72(109)84(122)99-64(39-56-43-91-50-95-56)81(119)101-65(35-51(4)5)85(123)106(8)46-75(113)96-63(37-54-41-92-60-30-21-19-28-58(54)60)80(118)103-69(47-110)82(120)102-67(87(125)108(57)10)38-55-42-93-61-31-22-20-29-59(55)61/h16-22,25-26,28-31,41-43,50-52,57,62-72,92-93,110H,11-15,23-24,27,32-40,44-49H2,1-10H3,(H2,89,111)(H2,90,112)(H,91,95)(H,94,116)(H,96,113)(H,97,114)(H,98,121)(H,99,122)(H,100,115)(H,101,119)(H,102,120)(H,103,118)(H,104,117)/t52-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1781.16 g/mol, XLogP of -0.13, 24 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,26,29,32,35,38,41,44-tridecaoxo-18-propyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 146243491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).