3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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

C96H138N24O24 — CID 24895775

About 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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 24895775) has the molecular formula C96H138N24O24 and a molecular weight of 2012.30 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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: 24895775
• Molecular Formula: C96H138N24O24
• Molecular Weight: 2012.30 g/mol
• Exact Mass: 2011.03
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(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/C96H138N24O24/c1-11-51(8)76-92(141)114-75(50(6)7)91(140)117-78(53(10)122)95(144)120-39-20-27-67(120)86(135)104-59(26-18-36-102-96(99)100)80(129)116-77(52(9)121)94(143)119-38-21-28-68(119)87(136)105-60(34-35-72(126)127)79(128)111-66(45-71(98)125)93(142)118-37-19-29-69(118)88(137)112-74(49(4)5)90(139)113-73(48(2)3)89(138)110-64(43-57-46-101-47-103-57)84(133)108-62(41-55-24-16-13-17-25-55)82(131)106-61(40-54-22-14-12-15-23-54)81(130)107-63(42-56-30-32-58(123)33-31-56)83(132)109-65(44-70(97)124)85(134)115-76/h12-17,22-25,30-33,46-53,59-69,73-78,121-123H,11,18-21,26-29,34-45H2,1-10H3,(H2,97,124)(H2,98,125)(H,101,103)(H,104,135)(H,105,136)(H,106,131)(H,107,130)(H,108,133)(H,109,132)(H,110,138)(H,111,128)(H,112,137)(H,113,139)(H,114,141)(H,115,134)(H,116,129)(H,117,140)(H,126,127)(H4,99,100,102)/t51-,52+,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: RXGMIXUTOXRJFA-RHMKQYHLSA-N
• XLogP: -5.19
• TPSA: 743.08 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.30
LogP ≤ 5	-5.19
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': '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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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 24895775) is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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 RXGMIXUTOXRJFA-RHMKQYHLSA-N. The full InChI is InChI=1S/C96H138N24O24/c1-11-51(8)76-92(141)114-75(50(6)7)91(140)117-78(53(10)122)95(144)120-39-20-27-67(120)86(135)104-59(26-18-36-102-96(99)100)80(129)116-77(52(9)121)94(143)119-38-21-28-68(119)87(136)105-60(34-35-72(126)127)79(128)111-66(45-71(98)125)93(142)118-37-19-29-69(118)88(137)112-74(49(4)5)90(139)113-73(48(2)3)89(138)110-64(43-57-46-101-47-103-57)84(133)108-62(41-55-24-16-13-17-25-55)82(131)106-61(40-54-22-14-12-15-23-54)81(130)107-63(42-56-30-32-58(123)33-31-56)83(132)109-65(44-70(97)124)85(134)115-76/h12-17,22-25,30-33,46-53,59-69,73-78,121-123H,11,18-21,26-29,34-45H2,1-10H3,(H2,97,124)(H2,98,125)(H,101,103)(H,104,135)(H,105,136)(H,106,131)(H,107,130)(H,108,133)(H,109,132)(H,110,138)(H,111,128)(H,112,137)(H,113,139)(H,114,141)(H,115,134)(H,116,129)(H,117,140)(H,126,127)(H4,99,100,102)/t51-,52+,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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 2012.30 g/mol, XLogP of -5.19, 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)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-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 24895775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).