2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

C67H76F2N14O14 — CID 166611950

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-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)CCCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H76F2N14O14/c1-36-60(89)77-51(26-39-32-73-48-18-12-41(68)28-46(39)48)61(90)78-52(27-40-33-74-49-19-13-42(69)29-47(40)49)62(91)80-54(31-58(86)87)64(93)79-53(30-43-34-71-35-75-43)63(92)81-55(25-38-8-14-44(96-3)15-9-38)65(94)83-22-5-20-67(83,2)66(95)82-50(59(70)88)24-37-10-16-45(17-11-37)97-23-21-72-56(84)6-4-7-57(85)76-36/h8-19,28-29,32-36,50-55,73-74H,4-7,20-27,30-31H2,1-3H3,(H2,70,88)(H,71,75)(H,72,84)(H,76,85)(H,77,89)(H,78,90)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,86,87)/t36-,50+,51+,52+,53+,54+,55+,67+/m1/s1
InChIKeyVGPQXXHISQYBNH-RXISQUKXSA-N
MW1339.42 g/mol
LogP1.61
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (PubChem CID 166611950) has the molecular formula C67H76F2N14O14 and a molecular weight of 1339.42 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
PubChem CID166611950
Molecular FormulaC67H76F2N14O14
Molecular Weight1339.42 g/mol
Exact Mass1338.56
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-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)CCCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H76F2N14O14/c1-36-60(89)77-51(26-39-32-73-48-18-12-41(68)28-46(39)48)61(90)78-52(27-40-33-74-49-19-13-42(69)29-47(40)49)62(91)80-54(31-58(86)87)64(93)79-53(30-43-34-71-35-75-43)63(92)81-55(25-38-8-14-44(96-3)15-9-38)65(94)83-22-5-20-67(83,2)66(95)82-50(59(70)88)24-37-10-16-45(17-11-37)97-23-21-72-56(84)6-4-7-57(85)76-36/h8-19,28-29,32-36,50-55,73-74H,4-7,20-27,30-31H2,1-3H3,(H2,70,88)(H,71,75)(H,72,84)(H,76,85)(H,77,89)(H,78,90)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,86,87)/t36-,50+,51+,52+,53+,54+,55+,67+/m1/s1
InChIKeyVGPQXXHISQYBNH-RXISQUKXSA-N
XLogP1.61
TPSA412.22 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.42
LogP ≤ 51.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-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,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (CID 166611950) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-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)CCCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?
The InChIKey is VGPQXXHISQYBNH-RXISQUKXSA-N. The full InChI is InChI=1S/C67H76F2N14O14/c1-36-60(89)77-51(26-39-32-73-48-18-12-41(68)28-46(39)48)61(90)78-52(27-40-33-74-49-19-13-42(69)29-47(40)49)62(91)80-54(31-58(86)87)64(93)79-53(30-43-34-71-35-75-43)63(92)81-55(25-38-8-14-44(96-3)15-9-38)65(94)83-22-5-20-67(83,2)66(95)82-50(59(70)88)24-37-10-16-45(17-11-37)97-23-21-72-56(84)6-4-7-57(85)76-36/h8-19,28-29,32-36,50-55,73-74H,4-7,20-27,30-31H2,1-3H3,(H2,70,88)(H,71,75)(H,72,84)(H,76,85)(H,77,89)(H,78,90)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,86,87)/t36-,50+,51+,52+,53+,54+,55+,67+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid has a molecular weight of 1339.42 g/mol, XLogP of 1.61, 12 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,33-nonaoxo-37-oxa-4,10,13,16,19,22,25,28,34-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid is sourced from PubChem (CID 166611950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).