2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

C69H78F2N16O15 — CID 166611878

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C69H78F2N16O15/c1-35-60(94)77-33-57(90)81-52(25-41-31-75-48-18-14-42(70)26-47(41)48)63(97)82-53(24-40-30-76-50-27-43(71)13-17-46(40)50)64(98)84-55(29-58(91)92)66(100)83-54(28-44-32-73-34-78-44)65(99)85-56(23-38-9-15-45(89)16-10-38)67(101)87-21-5-19-69(87,3)68(102)86-51(59(72)93)22-37-7-11-39(12-8-37)61(95)74-20-4-6-49(62(96)79-35)80-36(2)88/h7-18,26-27,30-32,34-35,49,51-56,75-76,89H,4-6,19-25,28-29,33H2,1-3H3,(H2,72,93)(H,73,78)(H,74,95)(H,77,94)(H,79,96)(H,80,88)(H,81,90)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,91,92)/t35-,49-,51-,52-,53-,54-,55-,56-,69-/m0/s1
InChIKeyFTHXTCAXAGRYFO-DDVSWNCESA-N
MW1409.48 g/mol
LogP-0.23
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (PubChem CID 166611878) has the molecular formula C69H78F2N16O15 and a molecular weight of 1409.48 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
PubChem CID166611878
Molecular FormulaC69H78F2N16O15
Molecular Weight1409.48 g/mol
Exact Mass1408.58
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C69H78F2N16O15/c1-35-60(94)77-33-57(90)81-52(25-41-31-75-48-18-14-42(70)26-47(41)48)63(97)82-53(24-40-30-76-50-27-43(71)13-17-46(40)50)64(98)84-55(29-58(91)92)66(100)83-54(28-44-32-73-34-78-44)65(99)85-56(23-38-9-15-45(89)16-10-38)67(101)87-21-5-19-69(87,3)68(102)86-51(59(72)93)22-37-7-11-39(12-8-37)61(95)74-20-4-6-49(62(96)79-35)80-36(2)88/h7-18,26-27,30-32,34-35,49,51-56,75-76,89H,4-6,19-25,28-29,33H2,1-3H3,(H2,72,93)(H,73,78)(H,74,95)(H,77,94)(H,79,96)(H,80,88)(H,81,90)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,91,92)/t35-,49-,51-,52-,53-,54-,55-,56-,69-/m0/s1
InChIKeyFTHXTCAXAGRYFO-DDVSWNCESA-N
XLogP-0.23
TPSA472.19 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.48
LogP ≤ 5-0.23
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (CID 166611878) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is CC(=O)N[C@H]1CCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The InChIKey is FTHXTCAXAGRYFO-DDVSWNCESA-N. The full InChI is InChI=1S/C69H78F2N16O15/c1-35-60(94)77-33-57(90)81-52(25-41-31-75-48-18-14-42(70)26-47(41)48)63(97)82-53(24-40-30-76-50-27-43(71)13-17-46(40)50)64(98)84-55(29-58(91)92)66(100)83-54(28-44-32-73-34-78-44)65(99)85-56(23-38-9-15-45(89)16-10-38)67(101)87-21-5-19-69(87,3)68(102)86-51(59(72)93)22-37-7-11-39(12-8-37)61(95)74-20-4-6-49(62(96)79-35)80-36(2)88/h7-18,26-27,30-32,34-35,49,51-56,75-76,89H,4-6,19-25,28-29,33H2,1-3H3,(H2,72,93)(H,73,78)(H,74,95)(H,77,94)(H,79,96)(H,80,88)(H,81,90)(H,82,97)(H,83,100)(H,84,98)(H,85,99)(H,86,102)(H,91,92)/t35-,49-,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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid has a molecular weight of 1409.48 g/mol, XLogP of -0.23, 12 rotatable bonds, 16 hydrogen bond donors, and 15 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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is sourced from PubChem (CID 166611878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).