2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid

C72H84F2N18O13 — CID 163527093

IUPAC2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=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
InChIInChI=1S/C72H84F2N18O13/c1-39-64(97)83-56(29-43-35-78-52-22-16-44(73)30-51(43)52)66(99)84-57(28-42-34-79-54-31-45(74)15-21-50(42)54)67(100)86-59(33-62(94)95)69(102)85-58(32-47-36-77-38-80-47)68(101)87-60(27-41-13-19-49(105-3)20-14-41)70(103)91-25-7-23-72(91,2)71(104)88-55(63(76)96)26-40-11-17-48(18-12-40)92-37-46(89-90-92)8-6-10-61(93)82-53(65(98)81-39)9-4-5-24-75/h11-22,30-31,34-39,53,55-60,78-79H,4-10,23-29,32-33,75H2,1-3H3,(H2,76,96)(H,77,80)(H,81,98)(H,82,93)(H,83,97)(H,84,99)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,94,95)/t39-,53+,55+,56+,57+,58+,59+,60+,72+/m1/s1
InChIKeyDPSAHQIWNWXORF-NSNJDQCTSA-N
MW1447.57 g/mol
LogP1.46
Rot. Bonds16

About 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid (PubChem CID 163527093) has the molecular formula C72H84F2N18O13 and a molecular weight of 1447.57 g/mol. Its IUPAC name is 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid.

Molecular Properties

Compound Name2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid
PubChem CID163527093
Molecular FormulaC72H84F2N18O13
Molecular Weight1447.57 g/mol
Exact Mass1446.64
IUPAC Name2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=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
InChIInChI=1S/C72H84F2N18O13/c1-39-64(97)83-56(29-43-35-78-52-22-16-44(73)30-51(43)52)66(99)84-57(28-42-34-79-54-31-45(74)15-21-50(42)54)67(100)86-59(33-62(94)95)69(102)85-58(32-47-36-77-38-80-47)68(101)87-60(27-41-13-19-49(105-3)20-14-41)70(103)91-25-7-23-72(91,2)71(104)88-55(63(76)96)26-40-11-17-48(18-12-40)92-37-46(89-90-92)8-6-10-61(93)82-53(65(98)81-39)9-4-5-24-75/h11-22,30-31,34-39,53,55-60,78-79H,4-10,23-29,32-33,75H2,1-3H3,(H2,76,96)(H,77,80)(H,81,98)(H,82,93)(H,83,97)(H,84,99)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,94,95)/t39-,53+,55+,56+,57+,58+,59+,60+,72+/m1/s1
InChIKeyDPSAHQIWNWXORF-NSNJDQCTSA-N
XLogP1.46
TPSA459.72 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.57
LogP ≤ 51.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid (CID 163527093) is 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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](Cc3cnc[nH]3)NC(=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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[38.2.2.12,5.031,35]pentatetraconta-1(43),3,5(45),40(44),41-pentaen-23-yl]acetic acid?
The InChIKey is DPSAHQIWNWXORF-NSNJDQCTSA-N. The full InChI is InChI=1S/C72H84F2N18O13/c1-39-64(97)83-56(29-43-35-78-52-22-16-44(73)30-51(43)52)66(99)84-57(28-42-34-79-54-31-45(74)15-21-50(42)54)67(100)86-59(33-62(94)95)69(102)85-58(32-47-36-77-38-80-47)68(101)87-60(27-41-13-19-49(105-3)20-14-41)70(103)91-25-7-23-72(91,2)71(104)88-55(63(76)96)26-40-11-17-48(18-12-40)92-37-46(89-90-92)8-6-10-61(93)82-53(65(98)81-39)9-4-5-24-75/h11-22,30-31,34-39,53,55-60,78-79H,4-10,23-29,32-33,75H2,1-3H3,(H2,76,96)(H,77,80)(H,81,98)(H,82,93)(H,83,97)(H,84,99)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,94,95)/t39-,53+,55+,56+,57+,58+,59+,60+,72+/m1/s1.
What are the key properties of 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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 1447.57 g/mol, XLogP of 1.46, 16 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11S,14R,17S,20S,23S,26S,29S,35S,38S)-11-(4-aminobutyl)-38-carbamoyl-17-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(6-fluoro-1H-indol-3-yl)methyl]-26-(1H-imidazol-5-ylmethyl)-29-[(4-methoxyphenyl)methyl]-14,35-dimethyl-9,12,15,18,21,24,27,30,36-nonaoxo-2,3,4,10,13,16,19,22,25,28,31,37-dodecazatetracyclo[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 163527093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).