3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid

C83H112N22O21S3 — CID 177382325

About 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid

3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid (PubChem CID 177382325) has the molecular formula C83H112N22O21S3 and a molecular weight of 1850.14 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid
• PubChem CID: 177382325
• Molecular Formula: C83H112N22O21S3
• Molecular Weight: 1850.14 g/mol
• Exact Mass: 1848.75
• IUPAC Name: 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)CNC1=O
• InChI: InChI=1S/C83H112N22O21S3/c1-44(2)30-57-76(120)95-56(20-22-70(112)113)75(119)100-61(34-71(114)115)80(124)102-64-40-129-29-25-69(111)105-42-103(41-104(43-105)68(110)24-28-128-39-63(92-46(4)106)81(125)96-55(19-21-65(84)107)74(118)98-60(79(123)97-57)33-49-36-90-53-13-8-6-11-51(49)53)67(109)23-27-127-38-62(72(85)116)101-77(121)58(31-47-17-15-45(3)16-18-47)93-66(108)37-91-73(117)54(14-9-26-88-83(86)87)94-78(122)59(99-82(64)126)32-48-35-89-52-12-7-5-10-50(48)52/h5-8,10-13,15-18,35-36,44,54-64,89-90H,9,14,19-34,37-43H2,1-4H3,(H2,84,107)(H2,85,116)(H,91,117)(H,92,106)(H,93,108)(H,94,122)(H,95,120)(H,96,125)(H,97,123)(H,98,118)(H,99,126)(H,100,119)(H,101,121)(H,102,124)(H,112,113)(H,114,115)(H4,86,87,88)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
• InChIKey: XNZCBVCTRHRQLG-XZNVYLCOSA-N
• XLogP: -3.38
• TPSA: 664.39 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.14
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

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 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid (CID 177382325) is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)CNC1=O.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The InChIKey is XNZCBVCTRHRQLG-XZNVYLCOSA-N. The full InChI is InChI=1S/C83H112N22O21S3/c1-44(2)30-57-76(120)95-56(20-22-70(112)113)75(119)100-61(34-71(114)115)80(124)102-64-40-129-29-25-69(111)105-42-103(41-104(43-105)68(110)24-28-128-39-63(92-46(4)106)81(125)96-55(19-21-65(84)107)74(118)98-60(79(123)97-57)33-49-36-90-53-13-8-6-11-51(49)53)67(109)23-27-127-38-62(72(85)116)101-77(121)58(31-47-17-15-45(3)16-18-47)93-66(108)37-91-73(117)54(14-9-26-88-83(86)87)94-78(122)59(99-82(64)126)32-48-35-89-52-12-7-5-10-50(48)52/h5-8,10-13,15-18,35-36,44,54-64,89-90H,9,14,19-34,37-43H2,1-4H3,(H2,84,107)(H2,85,116)(H,91,117)(H,92,106)(H,93,108)(H,94,122)(H,95,120)(H,96,125)(H,97,123)(H,98,118)(H,99,126)(H,100,119)(H,101,121)(H,102,124)(H,112,113)(H,114,115)(H4,86,87,88)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid has a molecular weight of 1850.14 g/mol, XLogP of -3.38, 22 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-15,30-bis(1H-indol-3-ylmethyl)-39-[(4-methylphenyl)methyl]-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid is sourced from PubChem (CID 177382325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).