2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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

C74H87F2N19O14 — CID 166611926

IUPAC2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H87F2N19O14/c1-39-65(100)86-58(28-43-34-80-53-20-13-45(75)30-51(43)53)68(103)87-59(29-44-35-81-54-21-14-46(76)31-52(44)54)69(104)89-61(33-63(97)98)71(106)88-60(32-48-36-79-38-82-48)70(105)90-62(27-42-11-18-50(109-4)19-12-42)72(107)94-25-7-23-74(94,3)73(108)91-57(64(78)99)26-41-9-16-49(17-10-41)95-37-47(92-93-95)15-22-56(84-40(2)96)67(102)85-55(66(101)83-39)8-5-6-24-77/h9-14,16-21,30-31,34-39,55-62,80-81H,5-8,15,22-29,32-33,77H2,1-4H3,(H2,78,99)(H,79,82)(H,83,101)(H,84,96)(H,85,102)(H,86,100)(H,87,103)(H,88,106)(H,89,104)(H,90,105)(H,91,108)(H,97,98)/t39-,55+,56+,57+,58+,59+,60+,61+,62+,74+/m1/s1
InChIKeyIMEFOOHITUHVKM-KMUNTANOSA-N
MW1504.62 g/mol
LogP0.57
Rot. Bonds17

About 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 166611926) has the molecular formula C74H87F2N19O14 and a molecular weight of 1504.62 g/mol. Its IUPAC name is 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 CID166611926
Molecular FormulaC74H87F2N19O14
Molecular Weight1504.62 g/mol
Exact Mass1503.66
IUPAC Name2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H87F2N19O14/c1-39-65(100)86-58(28-43-34-80-53-20-13-45(75)30-51(43)53)68(103)87-59(29-44-35-81-54-21-14-46(76)31-52(44)54)69(104)89-61(33-63(97)98)71(106)88-60(32-48-36-79-38-82-48)70(105)90-62(27-42-11-18-50(109-4)19-12-42)72(107)94-25-7-23-74(94,3)73(108)91-57(64(78)99)26-41-9-16-49(17-10-41)95-37-47(92-93-95)15-22-56(84-40(2)96)67(102)85-55(66(101)83-39)8-5-6-24-77/h9-14,16-21,30-31,34-39,55-62,80-81H,5-8,15,22-29,32-33,77H2,1-4H3,(H2,78,99)(H,79,82)(H,83,101)(H,84,96)(H,85,102)(H,86,100)(H,87,103)(H,88,106)(H,89,104)(H,90,105)(H,91,108)(H,97,98)/t39-,55+,56+,57+,58+,59+,60+,61+,62+,74+/m1/s1
InChIKeyIMEFOOHITUHVKM-KMUNTANOSA-N
XLogP0.57
TPSA488.82 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.62
LogP ≤ 50.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 166611926) is 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 IMEFOOHITUHVKM-KMUNTANOSA-N. The full InChI is InChI=1S/C74H87F2N19O14/c1-39-65(100)86-58(28-43-34-80-53-20-13-45(75)30-51(43)53)68(103)87-59(29-44-35-81-54-21-14-46(76)31-52(44)54)69(104)89-61(33-63(97)98)71(106)88-60(32-48-36-79-38-82-48)70(105)90-62(27-42-11-18-50(109-4)19-12-42)72(107)94-25-7-23-74(94,3)73(108)91-57(64(78)99)26-41-9-16-49(17-10-41)95-37-47(92-93-95)15-22-56(84-40(2)96)67(102)85-55(66(101)83-39)8-5-6-24-77/h9-14,16-21,30-31,34-39,55-62,80-81H,5-8,15,22-29,32-33,77H2,1-4H3,(H2,78,99)(H,79,82)(H,83,101)(H,84,96)(H,85,102)(H,86,100)(H,87,103)(H,88,106)(H,89,104)(H,90,105)(H,91,108)(H,97,98)/t39-,55+,56+,57+,58+,59+,60+,61+,62+,74+/m1/s1.
What are the key properties of 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 1504.62 g/mol, XLogP of 0.57, 17 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,11S,14R,17S,20S,23S,26S,29S,35S,38S)-8-acetamido-11-(4-aminobutyl)-38-carbamoyl-17,20-bis[(5-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 166611926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).