2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid

2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid (PubChem CID 164621218) has the molecular formula C92H115N21O19S2 and a molecular weight of 1883.19 g/mol. Its IUPAC name is 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid
PubChem CID	164621218
Molecular Formula	C92H115N21O19S2
Molecular Weight	1883.19 g/mol
Exact Mass	1881.81
IUPAC Name	2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@H](c3cccc4ccccc34)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3[C@@H]([C@@H](C)CC)C(=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChI	InChI=1S/C92H115N21O19S2/c1-3-51(2)77-87(129)110-79(121)60(33-16-38-97-90(93)94)99-73(114)46-63(59-32-15-28-55-26-11-13-30-57(55)59)107-92(132)108-69-50-134-133-49-68(100-74(115)45-62(58-31-14-27-54-25-10-12-29-56(54)58)102-78(120)61(34-17-39-98-91(95)96)101-85(127)71-36-19-42-113(71)89(131)72-37-20-40-111(72)77)83(125)106-67(44-53-23-8-5-9-24-53)88(130)112-41-18-35-70(112)86(128)105-66(48-76(118)119)82(124)109-81(123)65(47-75(116)117)104-80(122)64(103-84(69)126)43-52-21-6-4-7-22-52/h4-15,21-32,51,60-72,77H,3,16-20,33-50H2,1-2H3,(H,99,114)(H,100,115)(H,101,127)(H,102,120)(H,103,126)(H,104,122)(H,105,128)(H,106,125)(H,116,117)(H,118,119)(H4,93,94,97)(H4,95,96,98)(H2,107,108,132)(H,109,123,124)(H,110,121,129)/t51-,60-,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-/m0/s1
InChIKey	QUBBKFWMXILQNG-PTOJOEEUSA-N
XLogP	1.25
TPSA	608.53 Å²
H-Bond Donors	20
H-Bond Acceptors	22
Rotatable Bonds	20
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.19
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid?

The IUPAC name of 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid (CID 164621218) is 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid.

What is the SMILES notation for 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid?

The canonical SMILES for 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@H](c3cccc4ccccc34)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3[C@@H]([C@@H](C)CC)C(=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid?

The InChIKey is QUBBKFWMXILQNG-PTOJOEEUSA-N. The full InChI is InChI=1S/C92H115N21O19S2/c1-3-51(2)77-87(129)110-79(121)60(33-16-38-97-90(93)94)99-73(114)46-63(59-32-15-28-55-26-11-13-30-57(55)59)107-92(132)108-69-50-134-133-49-68(100-74(115)45-62(58-31-14-27-54-25-10-12-29-56(54)58)102-78(120)61(34-17-39-98-91(95)96)101-85(127)71-36-19-42-113(71)89(131)72-37-20-40-111(72)77)83(125)106-67(44-53-23-8-5-9-24-53)88(130)112-41-18-35-70(112)86(128)105-66(48-76(118)119)82(124)109-81(123)65(47-75(116)117)104-80(122)64(103-84(69)126)43-52-21-6-4-7-22-52/h4-15,21-32,51,60-72,77H,3,16-20,33-50H2,1-2H3,(H,99,114)(H,100,115)(H,101,127)(H,102,120)(H,103,126)(H,104,122)(H,105,128)(H,106,125)(H,116,117)(H,118,119)(H4,93,94,97)(H4,95,96,98)(H2,107,108,132)(H,109,123,124)(H,110,121,129)/t51-,60-,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-/m0/s1.

What are the key properties of 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid?

Where does this data come from?

All data for 2-[(1R,5R,8S,11S,17S,22S,26S,30R,34R,37S,40S,44S,47S,53S)-37,53-dibenzyl-22-[(2S)-butan-2-yl]-8,26-bis(3-carbamimidamidopropyl)-40-(carboxymethyl)-5,30-dinaphthalen-1-yl-3,7,10,16,23,25,28,32,35,38,41,43,46,52,55-pentadecaoxo-57,58-dithia-2,6,9,15,21,24,27,31,33,36,39,42,45,51,54-pentadecazapentacyclo[32.21.4.011,15.017,21.047,51]nonapentacontan-44-yl]acetic acid is sourced from PubChem (CID 164621218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).