3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid

C77H122N22O29S — CID 167150909

About 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid (PubChem CID 167150909) has the molecular formula C77H122N22O29S and a molecular weight of 1852.01 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid
• PubChem CID: 167150909
• Molecular Formula: C77H122N22O29S
• Molecular Weight: 1852.01 g/mol
• Exact Mass: 1850.85
• IUPAC Name: 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCCC[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](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O
• InChI: InChI=1S/C77H122N22O29S/c1-38(2)27-46-66(118)92-48(29-60(112)113)68(120)90-45(19-21-59(110)111)76(128)99-25-12-17-54(99)74(126)84-32-57(107)85-41(16-9-11-24-81-77(79)80)62(114)83-30-55(105)82-31-56(106)86-47(28-40-13-6-5-7-14-40)67(119)93-51(35-103)71(123)94-49(33-101)69(121)88-43(18-20-58(108)109)63(115)89-44(22-26-100)64(116)87-42(15-8-10-23-78)65(117)98-61(39(3)4)75(127)97-53(37-129)73(125)96-52(36-104)72(124)95-50(34-102)70(122)91-46/h5-7,13-14,38-39,41-54,61,100-104,129H,8-12,15-37,78H2,1-4H3,(H,82,105)(H,83,114)(H,84,126)(H,85,107)(H,86,106)(H,87,116)(H,88,121)(H,89,115)(H,90,120)(H,91,122)(H,92,118)(H,93,119)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,117)(H,108,109)(H,110,111)(H,112,113)(H4,79,80,81)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
• InChIKey: NWYYTVVISVOASS-OHDVDGDLSA-N
• XLogP: -12.66
• TPSA: 815.98 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.01
LogP ≤ 5	-12.66
H-Bond Donors ≤ 5	30
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid (CID 167150909) is 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid is [H]/N=C(\N)NCCCC[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](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid?

The InChIKey is NWYYTVVISVOASS-OHDVDGDLSA-N. The full InChI is InChI=1S/C77H122N22O29S/c1-38(2)27-46-66(118)92-48(29-60(112)113)68(120)90-45(19-21-59(110)111)76(128)99-25-12-17-54(99)74(126)84-32-57(107)85-41(16-9-11-24-81-77(79)80)62(114)83-30-55(105)82-31-56(106)86-47(28-40-13-6-5-7-14-40)67(119)93-51(35-103)71(123)94-49(33-101)69(121)88-43(18-20-58(108)109)63(115)89-44(22-26-100)64(116)87-42(15-8-10-23-78)65(117)98-61(39(3)4)75(127)97-53(37-129)73(125)96-52(36-104)72(124)95-50(34-102)70(122)91-46/h5-7,13-14,38-39,41-54,61,100-104,129H,8-12,15-37,78H2,1-4H3,(H,82,105)(H,83,114)(H,84,126)(H,85,107)(H,86,106)(H,87,116)(H,88,121)(H,89,115)(H,90,120)(H,91,122)(H,92,118)(H,93,119)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,117)(H,108,109)(H,110,111)(H,112,113)(H4,79,80,81)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid has a molecular weight of 1852.01 g/mol, XLogP of -12.66, 29 rotatable bonds, 30 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid is sourced from PubChem (CID 167150909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).