3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid

C83H120N22O29S — CID 167150890

About 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid

3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid (PubChem CID 167150890) has the molecular formula C83H120N22O29S and a molecular weight of 1922.06 g/mol. Its IUPAC name is 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid
• PubChem CID: 167150890
• Molecular Formula: C83H120N22O29S
• Molecular Weight: 1922.06 g/mol
• Exact Mass: 1920.83
• IUPAC Name: 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSc3c4ccccc4cn3CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)N2
• InChI: InChI=1S/C83H120N22O29S/c1-41(2)28-50-70(123)96-52(30-65(118)119)72(125)94-49(22-24-64(116)117)81(134)105-27-13-20-59(105)79(132)89-33-62(113)90-46(19-12-25-86-83(84)85)67(120)88-31-60(111)87-32-61(112)91-51(29-43-14-6-5-7-15-43)71(124)98-56(38-109)76(129)99-54(36-107)74(127)93-48(21-23-63(114)115)68(121)97-53(35-106)73(126)92-47-18-10-11-26-104-34-44-16-8-9-17-45(44)82(104)135-40-58(102-80(133)66(42(3)4)103-69(47)122)78(131)101-57(39-110)77(130)100-55(37-108)75(128)95-50/h5-9,14-17,34,41-42,46-59,66,106-110H,10-13,18-33,35-40H2,1-4H3,(H,87,111)(H,88,120)(H,89,132)(H,90,113)(H,91,112)(H,92,126)(H,93,127)(H,94,125)(H,95,128)(H,96,123)(H,97,121)(H,98,124)(H,99,129)(H,100,130)(H,101,131)(H,102,133)(H,103,122)(H,114,115)(H,116,117)(H,118,119)(H4,84,85,86)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1
• InChIKey: CBNWXLMQAXUSKM-VZZQRJOISA-N
• XLogP: -10.57
• TPSA: 794.89 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.06
LogP ≤ 5	-10.57
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	29

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-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid (CID 167150890) is 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSc3c4ccccc4cn3CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid?

The InChIKey is CBNWXLMQAXUSKM-VZZQRJOISA-N. The full InChI is InChI=1S/C83H120N22O29S/c1-41(2)28-50-70(123)96-52(30-65(118)119)72(125)94-49(22-24-64(116)117)81(134)105-27-13-20-59(105)79(132)89-33-62(113)90-46(19-12-25-86-83(84)85)67(120)88-31-60(111)87-32-61(112)91-51(29-43-14-6-5-7-15-43)71(124)98-56(38-109)76(129)99-54(36-107)74(127)93-48(21-23-63(114)115)68(121)97-53(35-106)73(126)92-47-18-10-11-26-104-34-44-16-8-9-17-45(44)82(104)135-40-58(102-80(133)66(42(3)4)103-69(47)122)78(131)101-57(39-110)77(130)100-55(37-108)75(128)95-50/h5-9,14-17,34,41-42,46-59,66,106-110H,10-13,18-33,35-40H2,1-4H3,(H,87,111)(H,88,120)(H,89,132)(H,90,113)(H,91,112)(H,92,126)(H,93,127)(H,94,125)(H,95,128)(H,96,123)(H,97,121)(H,98,124)(H,99,129)(H,100,130)(H,101,131)(H,102,133)(H,103,122)(H,114,115)(H,116,117)(H,118,119)(H4,84,85,86)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid?

3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid has a molecular weight of 1922.06 g/mol, XLogP of -10.57, 22 rotatable bonds, 28 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid is sourced from PubChem (CID 167150890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).