2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

C69H78F2N16O16 — CID 166611874

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CC(=O)NCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C69H78F2N16O16/c1-35-61(95)77-33-58(91)81-51(23-39-30-75-48-15-9-41(70)25-46(39)48)63(97)82-52(24-40-31-76-49-16-10-42(71)26-47(40)49)64(98)84-55(29-59(92)93)66(100)83-53(27-43-32-73-34-78-43)65(99)85-56(22-37-5-11-44(89)12-6-37)67(101)87-19-4-17-69(87,3)68(102)86-50(60(72)94)21-38-7-13-45(14-8-38)103-20-18-74-57(90)28-54(62(96)79-35)80-36(2)88/h5-16,25-26,30-32,34-35,50-56,75-76,89H,4,17-24,27-29,33H2,1-3H3,(H2,72,94)(H,73,78)(H,74,90)(H,77,95)(H,79,96)(H,80,88)(H,81,91)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,92,93)/t35-,50-,51-,52-,53-,54-,55-,56-,69-/m0/s1
InChIKeyFBOILBAORRWVSG-SLAYBANRSA-N
MW1425.47 g/mol
LogP-0.86
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (PubChem CID 166611874) has the molecular formula C69H78F2N16O16 and a molecular weight of 1425.47 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid
PubChem CID166611874
Molecular FormulaC69H78F2N16O16
Molecular Weight1425.47 g/mol
Exact Mass1424.57
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CC(=O)NCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C69H78F2N16O16/c1-35-61(95)77-33-58(91)81-51(23-39-30-75-48-15-9-41(70)25-46(39)48)63(97)82-52(24-40-31-76-49-16-10-42(71)26-47(40)49)64(98)84-55(29-59(92)93)66(100)83-53(27-43-32-73-34-78-43)65(99)85-56(22-37-5-11-44(89)12-6-37)67(101)87-19-4-17-69(87,3)68(102)86-50(60(72)94)21-38-7-13-45(14-8-38)103-20-18-74-57(90)28-54(62(96)79-35)80-36(2)88/h5-16,25-26,30-32,34-35,50-56,75-76,89H,4,17-24,27-29,33H2,1-3H3,(H2,72,94)(H,73,78)(H,74,90)(H,77,95)(H,79,96)(H,80,88)(H,81,91)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,92,93)/t35-,50-,51-,52-,53-,54-,55-,56-,69-/m0/s1
InChIKeyFBOILBAORRWVSG-SLAYBANRSA-N
XLogP-0.86
TPSA481.42 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.47
LogP ≤ 5-0.86
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (CID 166611874) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid is CC(=O)N[C@H]1CC(=O)NCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The InChIKey is FBOILBAORRWVSG-SLAYBANRSA-N. The full InChI is InChI=1S/C69H78F2N16O16/c1-35-61(95)77-33-58(91)81-51(23-39-30-75-48-15-9-41(70)25-46(39)48)63(97)82-52(24-40-31-76-49-16-10-42(71)26-47(40)49)64(98)84-55(29-59(92)93)66(100)83-53(27-43-32-73-34-78-43)65(99)85-56(22-37-5-11-44(89)12-6-37)67(101)87-19-4-17-69(87,3)68(102)86-50(60(72)94)21-38-7-13-45(14-8-38)103-20-18-74-57(90)28-54(62(96)79-35)80-36(2)88/h5-16,25-26,30-32,34-35,50-56,75-76,89H,4,17-24,27-29,33H2,1-3H3,(H2,72,94)(H,73,78)(H,74,90)(H,77,95)(H,79,96)(H,80,88)(H,81,91)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,92,93)/t35-,50-,51-,52-,53-,54-,55-,56-,69-/m0/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid has a molecular weight of 1425.47 g/mol, XLogP of -0.86, 12 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid is sourced from PubChem (CID 166611874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).