3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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

C94H119F4N17O20S — CID 130419506

About 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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 130419506) has the molecular formula C94H119F4N17O20S and a molecular weight of 1915.14 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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: 130419506
• Molecular Formula: C94H119F4N17O20S
• Molecular Weight: 1915.14 g/mol
• Exact Mass: 1913.85
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)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(Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C94H119F4N17O20S/c1-7-8-24-73-93(134)115-39-18-26-72(115)88(129)108-68(47-79(121)122)86(127)110-81(52(2)3)94(135)112(5)74(44-53-19-10-9-11-20-53)89(130)105-65(35-36-78(119)120)91(132)114-38-17-15-25-71(114)87(128)107-67(46-57-48-101-63-22-13-12-21-60(57)63)85(126)106-66(42-54-29-33-59(116)34-30-54)84(125)104-64(23-14-16-37-99)83(124)109-70(82(123)102-49-76(100)117)50-136-51-77(118)103-69(43-56-40-61(96)80(98)62(97)41-56)90(131)113(6)75(92(133)111(73)4)45-55-27-31-58(95)32-28-55/h9-13,19-22,27-34,40-41,48,52,64-75,81,101,116H,7-8,14-18,23-26,35-39,42-47,49-51,99H2,1-6H3,(H2,100,117)(H,102,123)(H,103,118)(H,104,125)(H,105,130)(H,106,126)(H,107,128)(H,108,129)(H,109,124)(H,110,127)(H,119,120)(H,121,122)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75?,81-/m0/s1
• InChIKey: KDXJESWIGGVLDA-LKPNXNKFSA-N
• XLogP: 2.34
• TPSA: 543.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.14
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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 130419506) is 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)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(Cc2ccc(F)cc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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 KDXJESWIGGVLDA-LKPNXNKFSA-N. The full InChI is InChI=1S/C94H119F4N17O20S/c1-7-8-24-73-93(134)115-39-18-26-72(115)88(129)108-68(47-79(121)122)86(127)110-81(52(2)3)94(135)112(5)74(44-53-19-10-9-11-20-53)89(130)105-65(35-36-78(119)120)91(132)114-38-17-15-25-71(114)87(128)107-67(46-57-48-101-63-22-13-12-21-60(57)63)85(126)106-66(42-54-29-33-59(116)34-30-54)84(125)104-64(23-14-16-37-99)83(124)109-70(82(123)102-49-76(100)117)50-136-51-77(118)103-69(43-56-40-61(96)80(98)62(97)41-56)90(131)113(6)75(92(133)111(73)4)45-55-27-31-58(95)32-28-55/h9-13,19-22,27-34,40-41,48,52,64-75,81,101,116H,7-8,14-18,23-26,35-39,42-47,49-51,99H2,1-6H3,(H2,100,117)(H,102,123)(H,103,118)(H,104,125)(H,105,130)(H,106,126)(H,107,128)(H,108,129)(H,109,124)(H,110,127)(H,119,120)(H,121,122)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75?,81-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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 1915.14 g/mol, XLogP of 2.34, 26 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,21S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-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]-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 130419506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).