2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid

C74H86F2N16O13 — CID 157489903

About 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid

2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid (PubChem CID 157489903) has the molecular formula C74H86F2N16O13 and a molecular weight of 1445.60 g/mol. Its IUPAC name is 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid
• PubChem CID: 157489903
• Molecular Formula: C74H86F2N16O13
• Molecular Weight: 1445.60 g/mol
• Exact Mass: 1444.65
• IUPAC Name: 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C74H86F2N16O13/c1-41-67(98)85-60(32-47-39-80-55-22-16-48(75)34-54(47)55)71(102)86-61(31-46-38-81-57-35-49(76)15-21-53(46)57)70(101)84-58(36-65(95)96)63(93)33-45(28-44-23-26-79-37-44)68(99)87-62(30-43-13-19-52(105-3)20-14-43)72(103)91-27-7-24-74(91,2)73(104)88-59(66(78)97)29-42-11-17-51(18-12-42)92-40-50(89-90-92)8-6-10-64(94)83-56(69(100)82-41)9-4-5-25-77/h11-22,26,34-35,37-41,45,56,58-62,80-81H,4-10,23-25,27-33,36,77H2,1-3H3,(H2,78,97)(H,82,100)(H,83,94)(H,84,101)(H,85,98)(H,86,102)(H,87,99)(H,88,104)(H,95,96)/t41-,45-,56+,58+,59+,60+,61+,62+,74+/m1/s1
• InChIKey: BXDLVFWEYDTJBB-AWHRCCAYSA-N
• XLogP: 3.33
• TPSA: 431.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid?

The IUPAC name of 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid (CID 157489903) is 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid.

What is the SMILES notation for 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid?

The canonical SMILES for 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid?

The InChIKey is BXDLVFWEYDTJBB-AWHRCCAYSA-N. The full InChI is InChI=1S/C74H86F2N16O13/c1-41-67(98)85-60(32-47-39-80-55-22-16-48(75)34-54(47)55)71(102)86-61(31-46-38-81-57-35-49(76)15-21-53(46)57)70(101)84-58(36-65(95)96)63(93)33-45(28-44-23-26-79-37-44)68(99)87-62(30-43-13-19-52(105-3)20-14-43)72(103)91-27-7-24-74(91,2)73(104)88-59(66(78)97)29-42-11-17-51(18-12-42)92-40-50(89-90-92)8-6-10-64(94)83-56(69(100)82-41)9-4-5-25-77/h11-22,26,34-35,37-41,45,56,58-62,80-81H,4-10,23-25,27-33,36,77H2,1-3H3,(H2,78,97)(H,82,100)(H,83,94)(H,84,101)(H,85,98)(H,86,102)(H,87,99)(H,88,104)(H,95,96)/t41-,45-,56+,58+,59+,60+,61+,62+,74+/m1/s1.

What are the key properties of 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid?

2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid has a molecular weight of 1445.60 g/mol, XLogP of 3.33, 16 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,14R,17S,20S,23S,26R,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-26-(3H-pyrrol-4-ylmethyl)-2,3,4,10,13,16,19,22,28,31,37-undecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid is sourced from PubChem (CID 157489903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).