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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

C68H78F2N14O13 — CID 166612031

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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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)CCCCCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H78F2N14O13/c1-37-61(90)78-52(26-41-33-73-49-20-16-43(69)28-47(41)49)62(91)79-53(27-42-34-74-50-21-17-44(70)29-48(42)50)63(92)81-55(31-59(87)88)65(94)80-54(30-45-35-72-36-76-45)64(93)82-56(25-39-14-18-46(97-3)19-15-39)66(95)84-23-7-22-68(84,2)67(96)83-51(60(71)89)24-38-10-12-40(13-11-38)32-75-57(85)8-5-4-6-9-58(86)77-37/h10-21,28-29,33-37,51-56,73-74H,4-9,22-27,30-32H2,1-3H3,(H2,71,89)(H,72,76)(H,75,85)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,93)(H,83,96)(H,87,88)/t37-,51+,52+,53+,54+,55+,56+,68+/m1/s1
InChIKeyWEBMSJYTWXDLIP-JOJFCTGFSA-N
MW1337.45 g/mol
LogP2.51
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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (PubChem CID 166612031) has the molecular formula C68H78F2N14O13 and a molecular weight of 1337.45 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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
PubChem CID166612031
Molecular FormulaC68H78F2N14O13
Molecular Weight1337.45 g/mol
Exact Mass1336.58
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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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)CCCCCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H78F2N14O13/c1-37-61(90)78-52(26-41-33-73-49-20-16-43(69)28-47(41)49)62(91)79-53(27-42-34-74-50-21-17-44(70)29-48(42)50)63(92)81-55(31-59(87)88)65(94)80-54(30-45-35-72-36-76-45)64(93)82-56(25-39-14-18-46(97-3)19-15-39)66(95)84-23-7-22-68(84,2)67(96)83-51(60(71)89)24-38-10-12-40(13-11-38)32-75-57(85)8-5-4-6-9-58(86)77-37/h10-21,28-29,33-37,51-56,73-74H,4-9,22-27,30-32H2,1-3H3,(H2,71,89)(H,72,76)(H,75,85)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,93)(H,83,96)(H,87,88)/t37-,51+,52+,53+,54+,55+,56+,68+/m1/s1
InChIKeyWEBMSJYTWXDLIP-JOJFCTGFSA-N
XLogP2.51
TPSA402.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.45
LogP ≤ 52.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (CID 166612031) 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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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)CCCCCC(=O)NCc3ccc(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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?
The InChIKey is WEBMSJYTWXDLIP-JOJFCTGFSA-N. The full InChI is InChI=1S/C68H78F2N14O13/c1-37-61(90)78-52(26-41-33-73-49-20-16-43(69)28-47(41)49)62(91)79-53(27-42-34-74-50-21-17-44(70)29-48(42)50)63(92)81-55(31-59(87)88)65(94)80-54(30-45-35-72-36-76-45)64(93)82-56(25-39-14-18-46(97-3)19-15-39)66(95)84-23-7-22-68(84,2)67(96)83-51(60(71)89)24-38-10-12-40(13-11-38)32-75-57(85)8-5-4-6-9-58(86)77-37/h10-21,28-29,33-37,51-56,73-74H,4-9,22-27,30-32H2,1-3H3,(H2,71,89)(H,72,76)(H,75,85)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,93)(H,83,96)(H,87,88)/t37-,51+,52+,53+,54+,55+,56+,68+/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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid has a molecular weight of 1337.45 g/mol, XLogP of 2.51, 12 rotatable bonds, 13 hydrogen bond donors, and 13 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-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,36-nonazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid is sourced from PubChem (CID 166612031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).