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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

C66H74F2N14O14 — CID 166612027

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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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)CCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C66H74F2N14O14/c1-35-59(88)76-50(25-38-31-72-47-15-9-40(67)27-45(38)47)60(89)77-51(26-39-32-73-48-16-10-41(68)28-46(39)48)61(90)79-53(30-57(85)86)63(92)78-52(29-42-33-70-34-74-42)62(91)80-54(24-37-5-11-43(95-3)12-6-37)64(93)82-21-4-19-66(82,2)65(94)81-49(58(69)87)23-36-7-13-44(14-8-36)96-22-20-71-55(83)17-18-56(84)75-35/h5-16,27-28,31-35,49-54,72-73H,4,17-26,29-30H2,1-3H3,(H2,69,87)(H,70,74)(H,71,83)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,90)(H,80,91)(H,81,94)(H,85,86)/t35-,49+,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyZFPSVOOTTKGYOM-AOLHNUPESA-N
MW1325.40 g/mol
LogP1.22
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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (PubChem CID 166612027) has the molecular formula C66H74F2N14O14 and a molecular weight of 1325.40 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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
PubChem CID166612027
Molecular FormulaC66H74F2N14O14
Molecular Weight1325.40 g/mol
Exact Mass1324.55
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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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)CCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C66H74F2N14O14/c1-35-59(88)76-50(25-38-31-72-47-15-9-40(67)27-45(38)47)60(89)77-51(26-39-32-73-48-16-10-41(68)28-46(39)48)61(90)79-53(30-57(85)86)63(92)78-52(29-42-33-70-34-74-42)62(91)80-54(24-37-5-11-43(95-3)12-6-37)64(93)82-21-4-19-66(82,2)65(94)81-49(58(69)87)23-36-7-13-44(14-8-36)96-22-20-71-55(83)17-18-56(84)75-35/h5-16,27-28,31-35,49-54,72-73H,4,17-26,29-30H2,1-3H3,(H2,69,87)(H,70,74)(H,71,83)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,90)(H,80,91)(H,81,94)(H,85,86)/t35-,49+,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyZFPSVOOTTKGYOM-AOLHNUPESA-N
XLogP1.22
TPSA412.22 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.40
LogP ≤ 51.22
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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (CID 166612027) 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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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)CCC(=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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The InChIKey is ZFPSVOOTTKGYOM-AOLHNUPESA-N. The full InChI is InChI=1S/C66H74F2N14O14/c1-35-59(88)76-50(25-38-31-72-47-15-9-40(67)27-45(38)47)60(89)77-51(26-39-32-73-48-16-10-41(68)28-46(39)48)61(90)79-53(30-57(85)86)63(92)78-52(29-42-33-70-34-74-42)62(91)80-54(24-37-5-11-43(95-3)12-6-37)64(93)82-21-4-19-66(82,2)65(94)81-49(58(69)87)23-36-7-13-44(14-8-36)96-22-20-71-55(83)17-18-56(84)75-35/h5-16,27-28,31-35,49-54,72-73H,4,17-26,29-30H2,1-3H3,(H2,69,87)(H,70,74)(H,71,83)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,90)(H,80,91)(H,81,94)(H,85,86)/t35-,49+,50+,51+,52+,53+,54+,66+/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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid has a molecular weight of 1325.40 g/mol, XLogP of 1.22, 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-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is sourced from PubChem (CID 166612027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).