2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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

C80H110N20O17S — CID 159237684

About 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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 159237684) has the molecular formula C80H110N20O17S and a molecular weight of 1655.95 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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: 159237684
• Molecular Formula: C80H110N20O17S
• Molecular Weight: 1655.95 g/mol
• Exact Mass: 1654.81
• IUPAC Name: 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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)CNC(=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/C80H110N20O17S/c1-6-8-22-55-72(110)92-56(25-15-16-29-81)73(111)94-59(34-49-37-87-53-24-14-12-21-51(49)53)77(115)99-67(43(3)4)78(116)98-62(69(82)107)41-118-42-65(104)88-38-63(102)91-57(32-45-27-28-46-18-9-10-19-47(46)31-45)76(114)100-68(44(5)7-2)79(117)97-61(40-101)70(108)89-39-64(103)90-54(26-17-30-85-80(83)84)71(109)96-60(35-66(105)106)75(113)95-58(74(112)93-55)33-48-36-86-52-23-13-11-20-50(48)52/h9-14,18-21,23-24,27-28,31,36-37,43-44,54-62,67-68,86-87,101H,6-8,15-17,22,25-26,29-30,32-35,38-42,81H2,1-5H3,(H2,82,107)(H,88,104)(H,89,108)(H,90,103)(H,91,102)(H,92,110)(H,93,112)(H,94,111)(H,95,113)(H,96,109)(H,97,117)(H,98,116)(H,99,115)(H,100,114)(H,105,106)(H4,83,84,85)/t44-,54+,55+,56-,57+,58-,59-,60-,61-,62-,67-,68-/m0/s1
• InChIKey: CBKRBKVRQWAWNY-SVGHVGSISA-N
• XLogP: -1.62
• TPSA: 598.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.95
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	19

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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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 159237684) is 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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)CNC(=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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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 CBKRBKVRQWAWNY-SVGHVGSISA-N. The full InChI is InChI=1S/C80H110N20O17S/c1-6-8-22-55-72(110)92-56(25-15-16-29-81)73(111)94-59(34-49-37-87-53-24-14-12-21-51(49)53)77(115)99-67(43(3)4)78(116)98-62(69(82)107)41-118-42-65(104)88-38-63(102)91-57(32-45-27-28-46-18-9-10-19-47(46)31-45)76(114)100-68(44(5)7-2)79(117)97-61(40-101)70(108)89-39-64(103)90-54(26-17-30-85-80(83)84)71(109)96-60(35-66(105)106)75(113)95-58(74(112)93-55)33-48-36-86-52-23-13-11-20-50(48)52/h9-14,18-21,23-24,27-28,31,36-37,43-44,54-62,67-68,86-87,101H,6-8,15-17,22,25-26,29-30,32-35,38-42,81H2,1-5H3,(H2,82,107)(H,88,104)(H,89,108)(H,90,103)(H,91,102)(H,92,110)(H,93,112)(H,94,111)(H,95,113)(H,96,109)(H,97,117)(H,98,116)(H,99,115)(H,100,114)(H,105,106)(H4,83,84,85)/t44-,54+,55+,56-,57+,58-,59-,60-,61-,62-,67-,68-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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 1655.95 g/mol, XLogP of -1.62, 24 rotatable bonds, 22 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15R,18S,21S,24R,30S,33S,36R)-12-(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 159237684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).