3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

C91H111F4N17O22S — CID 130416187

About 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (PubChem CID 130416187) has the molecular formula C91H111F4N17O22S and a molecular weight of 1903.04 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• PubChem CID: 130416187
• Molecular Formula: C91H111F4N17O22S
• Molecular Weight: 1903.04 g/mol
• Exact Mass: 1901.77
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C91H111F4N17O22S/c1-7-8-19-68-90(132)111-31-14-20-67(111)84(126)105-64(42-76(119)120)83(125)107-78(48(2)3)91(133)109(5)69(38-49-15-10-9-11-16-49)85(127)101-60(29-30-75(117)118)88(130)112-32-33-134-45-71(112)86(128)104-62(40-53-43-98-59-18-13-12-17-56(53)59)81(123)102-61(36-50-23-27-55(113)28-24-50)80(122)103-63(41-72(96)114)82(124)106-66(79(121)99-44-73(97)115)46-135-47-74(116)100-65(37-52-34-57(93)77(95)58(94)35-52)87(129)110(6)70(89(131)108(68)4)39-51-21-25-54(92)26-22-51/h9-13,15-18,21-28,34-35,43,48,60-71,78,98,113H,7-8,14,19-20,29-33,36-42,44-47H2,1-6H3,(H2,96,114)(H2,97,115)(H,99,121)(H,100,116)(H,101,127)(H,102,123)(H,103,122)(H,104,128)(H,105,126)(H,106,124)(H,107,125)(H,117,118)(H,119,120)/t60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,78-/m0/s1
• InChIKey: OZKPIDHJLHTLAP-RLDPHTHTSA-N
• XLogP: -0.07
• TPSA: 569.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.04
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (CID 130416187) is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The InChIKey is OZKPIDHJLHTLAP-RLDPHTHTSA-N. The full InChI is InChI=1S/C91H111F4N17O22S/c1-7-8-19-68-90(132)111-31-14-20-67(111)84(126)105-64(42-76(119)120)83(125)107-78(48(2)3)91(133)109(5)69(38-49-15-10-9-11-16-49)85(127)101-60(29-30-75(117)118)88(130)112-32-33-134-45-71(112)86(128)104-62(40-53-43-98-59-18-13-12-17-56(53)59)81(123)102-61(36-50-23-27-55(113)28-24-50)80(122)103-63(41-72(96)114)82(124)106-66(79(121)99-44-73(97)115)46-135-47-74(116)100-65(37-52-34-57(93)77(95)58(94)35-52)87(129)110(6)70(89(131)108(68)4)39-51-21-25-54(92)26-22-51/h9-13,15-18,21-28,34-35,43,48,60-71,78,98,113H,7-8,14,19-20,29-33,36-42,44-47H2,1-6H3,(H2,96,114)(H2,97,115)(H,99,121)(H,100,116)(H,101,127)(H,102,123)(H,103,122)(H,104,128)(H,105,126)(H,106,124)(H,107,125)(H,117,118)(H,119,120)/t60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,78-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid has a molecular weight of 1903.04 g/mol, XLogP of -0.07, 24 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130416187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).