3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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

C85H114FN23O22S3 — CID 177382298

About 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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 177382298) has the molecular formula C85H114FN23O22S3 and a molecular weight of 1925.18 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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: 177382298
• Molecular Formula: C85H114FN23O22S3
• Molecular Weight: 1925.18 g/mol
• Exact Mass: 1923.77
• IUPAC Name: 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)CNC1=O)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)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
• InChI: InChI=1S/C85H114FN23O22S3/c1-44(2)30-58-77(124)99-57(20-22-71(116)117)76(123)104-62(34-72(118)119)81(128)106-65-40-134-29-25-70(115)109-42-107(68(113)23-27-132-38-63(96-46(4)110)83(130)100-56(19-21-66(87)111)75(122)102-61(80(127)101-58)33-49-36-93-54-13-8-6-11-52(49)54)41-108(43-109)69(114)24-28-133-39-64(82(129)95-45(3)73(88)120)105-78(125)59(31-47-15-17-50(86)18-16-47)97-67(112)37-94-74(121)55(14-9-26-91-85(89)90)98-79(126)60(103-84(65)131)32-48-35-92-53-12-7-5-10-51(48)53/h5-8,10-13,15-18,35-36,44-45,55-65,92-93H,9,14,19-34,37-43H2,1-4H3,(H2,87,111)(H2,88,120)(H,94,121)(H,95,129)(H,96,110)(H,97,112)(H,98,126)(H,99,124)(H,100,130)(H,101,127)(H,102,122)(H,103,131)(H,104,123)(H,105,125)(H,106,128)(H,116,117)(H,118,119)(H4,89,90,91)/t45-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
• InChIKey: YELKSFVFPJMMQS-WNODGANGSA-N
• XLogP: -4.04
• TPSA: 693.49 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.18
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	24

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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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 177382298) is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)CNC1=O)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)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.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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 YELKSFVFPJMMQS-WNODGANGSA-N. The full InChI is InChI=1S/C85H114FN23O22S3/c1-44(2)30-58-77(124)99-57(20-22-71(116)117)76(123)104-62(34-72(118)119)81(128)106-65-40-134-29-25-70(115)109-42-107(68(113)23-27-132-38-63(96-46(4)110)83(130)100-56(19-21-66(87)111)75(122)102-61(80(127)101-58)33-49-36-93-54-13-8-6-11-52(49)54)41-108(43-109)69(114)24-28-133-39-64(82(129)95-45(3)73(88)120)105-78(125)59(31-47-15-17-50(86)18-16-47)97-67(112)37-94-74(121)55(14-9-26-91-85(89)90)98-79(126)60(103-84(65)131)32-48-35-92-53-12-7-5-10-51(48)53/h5-8,10-13,15-18,35-36,44-45,55-65,92-93H,9,14,19-34,37-43H2,1-4H3,(H2,87,111)(H2,88,120)(H,94,121)(H,95,129)(H,96,110)(H,97,112)(H,98,126)(H,99,124)(H,100,130)(H,101,127)(H,102,122)(H,103,131)(H,104,123)(H,105,125)(H,106,128)(H,116,117)(H,118,119)(H4,89,90,91)/t45-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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 1925.18 g/mol, XLogP of -4.04, 24 rotatable bonds, 22 hydrogen bond donors, and 24 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-42-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-24-(carboxymethyl)-39-[(4-fluorophenyl)methyl]-15,30-bis(1H-indol-3-ylmethyl)-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 177382298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).