2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid

C84H119N21O17S — CID 162266692

About 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid

2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid (PubChem CID 162266692) has the molecular formula C84H119N21O17S and a molecular weight of 1727.07 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid
• PubChem CID: 162266692
• Molecular Formula: C84H119N21O17S
• Molecular Weight: 1727.07 g/mol
• Exact Mass: 1725.88
• IUPAC Name: 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C84H119N21O17S/c1-6-8-24-59-76(115)96-60(28-16-18-33-86)77(116)99-63(38-52-41-92-56-26-14-12-23-54(52)56)81(120)104-70(46(3)4)82(121)103-66(72(87)111)44-123-45-68(108)95-57(27-15-17-32-85)74(113)98-61(36-48-30-31-49-20-9-10-21-50(49)35-48)80(119)105-71(47(5)7-2)83(122)102-65(43-106)73(112)93-42-67(107)94-58(29-19-34-90-84(88)89)75(114)101-64(39-69(109)110)79(118)100-62(78(117)97-59)37-51-40-91-55-25-13-11-22-53(51)55/h9-14,20-23,25-26,30-31,35,40-41,46-47,57-66,70-71,91-92,106H,6-8,15-19,24,27-29,32-34,36-39,42-45,85-86H2,1-5H3,(H2,87,111)(H,93,112)(H,94,107)(H,95,108)(H,96,115)(H,97,117)(H,98,113)(H,99,116)(H,100,118)(H,101,114)(H,102,122)(H,103,121)(H,104,120)(H,105,119)(H,109,110)(H4,88,89,90)/t47-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,70-,71+/m0/s1
• InChIKey: CTNUTLRSZYTBJM-VBMMGSIGSA-N
• XLogP: -1.12
• TPSA: 624.44 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.07
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	20

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 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid (CID 162266692) is 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid?

The InChIKey is CTNUTLRSZYTBJM-VBMMGSIGSA-N. The full InChI is InChI=1S/C84H119N21O17S/c1-6-8-24-59-76(115)96-60(28-16-18-33-86)77(116)99-63(38-52-41-92-56-26-14-12-23-54(52)56)81(120)104-70(46(3)4)82(121)103-66(72(87)111)44-123-45-68(108)95-57(27-15-17-32-85)74(113)98-61(36-48-30-31-49-20-9-10-21-50(49)35-48)80(119)105-71(47(5)7-2)83(122)102-65(43-106)73(112)93-42-67(107)94-58(29-19-34-90-84(88)89)75(114)101-64(39-69(109)110)79(118)100-62(78(117)97-59)37-51-40-91-55-25-13-11-22-53(51)55/h9-14,20-23,25-26,30-31,35,40-41,46-47,57-66,70-71,91-92,106H,6-8,15-19,24,27-29,32-34,36-39,42-45,85-86H2,1-5H3,(H2,87,111)(H,93,112)(H,94,107)(H,95,108)(H,96,115)(H,97,117)(H,98,113)(H,99,116)(H,100,118)(H,101,114)(H,102,122)(H,103,121)(H,104,120)(H,105,119)(H,109,110)(H4,88,89,90)/t47-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,70-,71+/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid?

2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid has a molecular weight of 1727.07 g/mol, XLogP of -1.12, 28 rotatable bonds, 23 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12R,15S,18S,21S,24S,30S,33R,36S,39S)-12,39-bis(4-aminobutyl)-33-[(2S)-butan-2-yl]-15-butyl-24-(3-carbamimidamidopropyl)-3-carbamoyl-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-21-yl]acetic acid is sourced from PubChem (CID 162266692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).