(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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C86H124N22O19S — CID 121386371

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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 121386371) has the molecular formula C86H124N22O19S and a molecular weight of 1802.14 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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 121386371
• Molecular Formula: C86H124N22O19S
• Molecular Weight: 1802.14 g/mol
• Exact Mass: 1800.91
• 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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C86H124N22O19S/c1-10-12-30-66-79(121)97-57(29-21-33-91-86(89)90)75(117)103-65(74(116)94-42-70(88)112)46-128-47-72(114)96-60(36-50-23-15-14-16-24-50)82(124)105(7)49(5)73(115)98-62(39-69(87)111)84(126)108-34-22-32-67(108)80(122)102-64(45-110)78(120)99-59(35-48(3)4)81(123)104(6)43-71(113)95-58(37-51-40-92-55-27-19-17-25-53(51)55)76(118)101-63(44-109)77(119)100-61(38-52-41-93-56-28-20-18-26-54(52)56)83(125)107(9)68(31-13-11-2)85(127)106(66)8/h14-20,23-28,40-41,48-49,57-68,92-93,109-110H,10-13,21-22,29-39,42-47H2,1-9H3,(H2,87,111)(H2,88,112)(H,94,116)(H,95,113)(H,96,114)(H,97,121)(H,98,115)(H,99,120)(H,100,119)(H,101,118)(H,102,122)(H,103,117)(H4,89,90,91)/t49-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: FTTANAWEFMWFNG-HQABXWPKSA-N
• XLogP: -3.11
• TPSA: 612.67 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.14
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 121386371) 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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is FTTANAWEFMWFNG-HQABXWPKSA-N. The full InChI is InChI=1S/C86H124N22O19S/c1-10-12-30-66-79(121)97-57(29-21-33-91-86(89)90)75(117)103-65(74(116)94-42-70(88)112)46-128-47-72(114)96-60(36-50-23-15-14-16-24-50)82(124)105(7)49(5)73(115)98-62(39-69(87)111)84(126)108-34-22-32-67(108)80(122)102-64(45-110)78(120)99-59(35-48(3)4)81(123)104(6)43-71(113)95-58(37-51-40-92-55-27-19-17-25-53(51)55)76(118)101-63(44-109)77(119)100-61(38-52-41-93-56-28-20-18-26-54(52)56)83(125)107(9)68(31-13-11-2)85(127)106(66)8/h14-20,23-28,40-41,48-49,57-68,92-93,109-110H,10-13,21-22,29-39,42-47H2,1-9H3,(H2,87,111)(H2,88,112)(H,94,116)(H,95,113)(H,96,114)(H,97,121)(H,98,115)(H,99,120)(H,100,119)(H,101,118)(H,102,122)(H,103,117)(H4,89,90,91)/t49-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1802.14 g/mol, XLogP of -3.11, 25 rotatable bonds, 19 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,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30,42-bis(hydroxymethyl)-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-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 121386371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).