3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid

C91H134N24O25 — CID 44568745

About 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid (PubChem CID 44568745) has the molecular formula C91H134N24O25 and a molecular weight of 1964.22 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid
• PubChem CID: 44568745
• Molecular Formula: C91H134N24O25
• Molecular Weight: 1964.22 g/mol
• Exact Mass: 1963.00
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C91H134N24O25/c1-11-47(8)69-87(137)108-68(46(6)7)86(136)111-71(49(10)117)89(139)114-36-19-27-60(114)81(131)100-53(26-18-34-97-91(94)95)75(125)110-70(48(9)116)88(138)113-35-20-28-61(113)82(132)101-55(31-33-65(121)122)76(126)112-72(73(93)123)90(140)115-37-21-29-62(115)83(133)106-67(45(4)5)85(135)107-66(44(2)3)84(134)105-58(40-52-42-96-43-98-52)79(129)103-57(39-51-24-16-13-17-25-51)78(128)102-56(38-50-22-14-12-15-23-50)77(127)99-54(30-32-64(119)120)74(124)104-59(41-63(92)118)80(130)109-69/h12-17,22-25,42-49,53-62,66-72,116-117H,11,18-21,26-41H2,1-10H3,(H2,92,118)(H2,93,123)(H,96,98)(H,99,127)(H,100,131)(H,101,132)(H,102,128)(H,103,129)(H,104,124)(H,105,134)(H,106,133)(H,107,135)(H,108,137)(H,109,130)(H,110,125)(H,111,136)(H,112,126)(H,119,120)(H,121,122)(H4,94,95,97)/t47-,48+,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: AHHNYOMUNRRYCA-JDQBRREWSA-N
• XLogP: -6.66
• TPSA: 760.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.22
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid (CID 44568745) is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid?

The InChIKey is AHHNYOMUNRRYCA-JDQBRREWSA-N. The full InChI is InChI=1S/C91H134N24O25/c1-11-47(8)69-87(137)108-68(46(6)7)86(136)111-71(49(10)117)89(139)114-36-19-27-60(114)81(131)100-53(26-18-34-97-91(94)95)75(125)110-70(48(9)116)88(138)113-35-20-28-61(113)82(132)101-55(31-33-65(121)122)76(126)112-72(73(93)123)90(140)115-37-21-29-62(115)83(133)106-67(45(4)5)85(135)107-66(44(2)3)84(134)105-58(40-52-42-96-43-98-52)79(129)103-57(39-51-24-16-13-17-25-51)78(128)102-56(38-50-22-14-12-15-23-50)77(127)99-54(30-32-64(119)120)74(124)104-59(41-63(92)118)80(130)109-69/h12-17,22-25,42-49,53-62,66-72,116-117H,11,18-21,26-41H2,1-10H3,(H2,92,118)(H2,93,123)(H,96,98)(H,99,127)(H,100,131)(H,101,132)(H,102,128)(H,103,129)(H,104,124)(H,105,134)(H,106,133)(H,107,135)(H,108,137)(H,109,130)(H,110,125)(H,111,136)(H,112,126)(H,119,120)(H,121,122)(H4,94,95,97)/t47-,48+,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid has a molecular weight of 1964.22 g/mol, XLogP of -6.66, 26 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid is sourced from PubChem (CID 44568745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).