(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide

C90H123N17O19S — CID 147872979

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 147872979) has the molecular formula C90H123N17O19S and a molecular weight of 1779.14 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 147872979
• Molecular Formula: C90H123N17O19S
• Molecular Weight: 1779.14 g/mol
• Exact Mass: 1777.89
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)C[C@@H](CO)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)C[C@@H](Cc2cnc[nH]2)C(=O)C[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H123N17O19S/c1-10-12-28-71-76(112)40-60(48-109)84(120)102-70(85(121)96-45-79(92)115)49-127-50-81(117)99-67(33-54-22-15-14-16-23-54)87(123)104(7)53(5)82(118)100-69(41-78(91)114)89(125)107-31-21-30-72(107)77(113)37-55(34-61-44-93-51-97-61)74(110)38-56(32-52(3)4)86(122)103(6)46-80(116)98-66(35-57-42-94-64-26-19-17-24-62(57)64)75(111)39-59(47-108)83(119)101-68(36-58-43-95-65-27-20-18-25-63(58)65)88(124)106(9)73(29-13-11-2)90(126)105(71)8/h14-20,22-27,42-44,51-53,55-56,59-60,66-73,94-95,108-109H,10-13,21,28-41,45-50H2,1-9H3,(H2,91,114)(H2,92,115)(H,93,97)(H,96,121)(H,98,116)(H,99,117)(H,100,118)(H,101,119)(H,102,120)/t53-,55+,56+,59-,60-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: HYYUTPIECSOCED-ZHAYZFSASA-N
• XLogP: 1.95
• TPSA: 531.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.14
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 147872979) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)C[C@@H](CO)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)C[C@@H](Cc2cnc[nH]2)C(=O)C[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[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,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is HYYUTPIECSOCED-ZHAYZFSASA-N. The full InChI is InChI=1S/C90H123N17O19S/c1-10-12-28-71-76(112)40-60(48-109)84(120)102-70(85(121)96-45-79(92)115)49-127-50-81(117)99-67(33-54-22-15-14-16-23-54)87(123)104(7)53(5)82(118)100-69(41-78(91)114)89(125)107-31-21-30-72(107)77(113)37-55(34-61-44-93-51-97-61)74(110)38-56(32-52(3)4)86(122)103(6)46-80(116)98-66(35-57-42-94-64-26-19-17-24-62(57)64)75(111)39-59(47-108)83(119)101-68(36-58-43-95-65-27-20-18-25-63(58)65)88(124)106(9)73(29-13-11-2)90(126)105(71)8/h14-20,22-27,42-44,51-53,55-56,59-60,66-73,94-95,108-109H,10-13,21,28-41,45-50H2,1-9H3,(H2,91,114)(H2,92,115)(H,93,97)(H,96,121)(H,98,116)(H,99,117)(H,100,118)(H,101,119)(H,102,120)/t53-,55+,56+,59-,60-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1779.14 g/mol, XLogP of 1.95, 23 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39R,42R,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 147872979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).