(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid

C73H103N23O25S4 — CID 71717114

About (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid

(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid (PubChem CID 71717114) has the molecular formula C73H103N23O25S4 and a molecular weight of 1831.03 g/mol. Its IUPAC name is (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid
• PubChem CID: 71717114
• Molecular Formula: C73H103N23O25S4
• Molecular Weight: 1831.03 g/mol
• Exact Mass: 1829.64
• IUPAC Name: (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC1=O
• InChI: InChI=1S/C73H103N23O25S4/c1-3-33(2)57-69(117)93-49(72(120)121)31-125-124-30-48-66(114)90-45(27-97)63(111)89-44(23-56(104)105)71(119)96-18-8-12-50(96)67(115)83-38(11-6-16-79-73(76)77)58(106)91-47(29-123-122-28-46(64(112)92-48)82-53(99)24-74)65(113)86-41(21-52(75)98)61(109)85-40(19-34-25-80-37-10-5-4-9-36(34)37)60(108)87-42(22-55(102)103)62(110)88-43(20-35-26-78-32-81-35)70(118)95-17-7-13-51(95)68(116)84-39(59(107)94-57)14-15-54(100)101/h4-5,9-10,25-26,32-33,38-51,57,80,97H,3,6-8,11-24,27-31,74H2,1-2H3,(H2,75,98)(H,78,81)(H,82,99)(H,83,115)(H,84,116)(H,85,109)(H,86,113)(H,87,108)(H,88,110)(H,89,111)(H,90,114)(H,91,106)(H,92,112)(H,93,117)(H,94,107)(H,100,101)(H,102,103)(H,104,105)(H,120,121)(H4,76,77,79)/t33-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,57-/m0/s1
• InChIKey: WJOOZUVYTVATRM-VWDRRFRJSA-N
• XLogP: -8.21
• TPSA: 763.83 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.03
LogP ≤ 5	-8.21
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid?

The IUPAC name of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid (CID 71717114) is (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid.

What is the SMILES notation for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid?

The canonical SMILES for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC1=O.

What is the InChIKey of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid?

The InChIKey is WJOOZUVYTVATRM-VWDRRFRJSA-N. The full InChI is InChI=1S/C73H103N23O25S4/c1-3-33(2)57-69(117)93-49(72(120)121)31-125-124-30-48-66(114)90-45(27-97)63(111)89-44(23-56(104)105)71(119)96-18-8-12-50(96)67(115)83-38(11-6-16-79-73(76)77)58(106)91-47(29-123-122-28-46(64(112)92-48)82-53(99)24-74)65(113)86-41(21-52(75)98)61(109)85-40(19-34-25-80-37-10-5-4-9-36(34)37)60(108)87-42(22-55(102)103)62(110)88-43(20-35-26-78-32-81-35)70(118)95-17-7-13-51(95)68(116)84-39(59(107)94-57)14-15-54(100)101/h4-5,9-10,25-26,32-33,38-51,57,80,97H,3,6-8,11-24,27-31,74H2,1-2H3,(H2,75,98)(H,78,81)(H,82,99)(H,83,115)(H,84,116)(H,85,109)(H,86,113)(H,87,108)(H,88,110)(H,89,111)(H,90,114)(H,91,106)(H,92,112)(H,93,117)(H,94,107)(H,100,101)(H,102,103)(H,104,105)(H,120,121)(H4,76,77,79)/t33-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,57-/m0/s1.

What are the key properties of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid?

(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid has a molecular weight of 1831.03 g/mol, XLogP of -8.21, 23 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid is sourced from PubChem (CID 71717114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).