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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

C68H76F2N16O16 — CID 166611907

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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CNC(=O)COc2ccc(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]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C68H76F2N16O16/c1-34-60(94)76-31-56(89)80-50(21-38-27-73-47-15-9-40(69)23-45(38)47)61(95)81-51(22-39-28-74-48-16-10-41(70)24-46(39)48)62(96)83-53(26-58(91)92)64(98)82-52(25-42-29-72-33-77-42)63(97)84-54(20-36-5-11-43(88)12-6-36)66(100)86-18-4-17-68(86,3)67(101)85-49(59(71)93)19-37-7-13-44(14-8-37)102-32-57(90)75-30-55(65(99)78-34)79-35(2)87/h5-16,23-24,27-29,33-34,49-55,73-74,88H,4,17-22,25-26,30-32H2,1-3H3,(H2,71,93)(H,72,77)(H,75,90)(H,76,94)(H,78,99)(H,79,87)(H,80,89)(H,81,95)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,91,92)/t34-,49-,50-,51-,52-,53-,54-,55-,68-/m0/s1
InChIKeyHFYYJXKXVRPATR-IWGGVKRYSA-N
MW1411.45 g/mol
LogP-1.25
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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (PubChem CID 166611907) has the molecular formula C68H76F2N16O16 and a molecular weight of 1411.45 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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
PubChem CID166611907
Molecular FormulaC68H76F2N16O16
Molecular Weight1411.45 g/mol
Exact Mass1410.56
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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CNC(=O)COc2ccc(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]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C68H76F2N16O16/c1-34-60(94)76-31-56(89)80-50(21-38-27-73-47-15-9-40(69)23-45(38)47)61(95)81-51(22-39-28-74-48-16-10-41(70)24-46(39)48)62(96)83-53(26-58(91)92)64(98)82-52(25-42-29-72-33-77-42)63(97)84-54(20-36-5-11-43(88)12-6-36)66(100)86-18-4-17-68(86,3)67(101)85-49(59(71)93)19-37-7-13-44(14-8-37)102-32-57(90)75-30-55(65(99)78-34)79-35(2)87/h5-16,23-24,27-29,33-34,49-55,73-74,88H,4,17-22,25-26,30-32H2,1-3H3,(H2,71,93)(H,72,77)(H,75,90)(H,76,94)(H,78,99)(H,79,87)(H,80,89)(H,81,95)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,91,92)/t34-,49-,50-,51-,52-,53-,54-,55-,68-/m0/s1
InChIKeyHFYYJXKXVRPATR-IWGGVKRYSA-N
XLogP-1.25
TPSA481.42 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.45
LogP ≤ 5-1.25
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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (CID 166611907) 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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is CC(=O)N[C@H]1CNC(=O)COc2ccc(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]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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The InChIKey is HFYYJXKXVRPATR-IWGGVKRYSA-N. The full InChI is InChI=1S/C68H76F2N16O16/c1-34-60(94)76-31-56(89)80-50(21-38-27-73-47-15-9-40(69)23-45(38)47)61(95)81-51(22-39-28-74-48-16-10-41(70)24-46(39)48)62(96)83-53(26-58(91)92)64(98)82-52(25-42-29-72-33-77-42)63(97)84-54(20-36-5-11-43(88)12-6-36)66(100)86-18-4-17-68(86,3)67(101)85-49(59(71)93)19-37-7-13-44(14-8-37)102-32-57(90)75-30-55(65(99)78-34)79-35(2)87/h5-16,23-24,27-29,33-34,49-55,73-74,88H,4,17-22,25-26,30-32H2,1-3H3,(H2,71,93)(H,72,77)(H,75,90)(H,76,94)(H,78,99)(H,79,87)(H,80,89)(H,81,95)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,91,92)/t34-,49-,50-,51-,52-,53-,54-,55-,68-/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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-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-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid has a molecular weight of 1411.45 g/mol, XLogP of -1.25, 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-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-38-oxa-4,10,13,16,19,22,25,28,31,35-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is sourced from PubChem (CID 166611907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).