2-[(6S,12S,15S,18S,21S,24S,27S)-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

C67H77F2N13O12 — CID 166612041

IUPAC2-[(6S,12S,15S,18S,21S,24S,27S)-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)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H77F2N13O12/c1-38-60(87)77-52(27-42-34-72-50-20-16-44(68)29-48(42)50)61(88)78-53(28-43-35-73-51-21-17-45(69)30-49(43)51)62(89)80-55(32-59(85)86)64(91)79-54(31-46-36-70-37-75-46)63(90)81-56(26-40-14-18-47(94-3)19-15-40)65(92)82-25-7-23-67(82,2)66(93)71-24-22-39-10-12-41(13-11-39)33-74-57(83)8-5-4-6-9-58(84)76-38/h10-21,29-30,34-38,52-56,72-73H,4-9,22-28,31-33H2,1-3H3,(H,70,75)(H,71,93)(H,74,83)(H,76,84)(H,77,87)(H,78,88)(H,79,91)(H,80,89)(H,81,90)(H,85,86)/t38-,52-,53-,54-,55-,56-,67-/m0/s1
InChIKeyFAQXSFYHHVOERA-VOKRWNLGSA-N
MW1294.43 g/mol
LogP3.65
Rot. Bonds11

About 2-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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 166612041) has the molecular formula C67H77F2N13O12 and a molecular weight of 1294.43 g/mol. Its IUPAC name is 2-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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 CID166612041
Molecular FormulaC67H77F2N13O12
Molecular Weight1294.43 g/mol
Exact Mass1293.58
IUPAC Name2-[(6S,12S,15S,18S,21S,24S,27S)-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)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H77F2N13O12/c1-38-60(87)77-52(27-42-34-72-50-20-16-44(68)29-48(42)50)61(88)78-53(28-43-35-73-51-21-17-45(69)30-49(43)51)62(89)80-55(32-59(85)86)64(91)79-54(31-46-36-70-37-75-46)63(90)81-56(26-40-14-18-47(94-3)19-15-40)65(92)82-25-7-23-67(82,2)66(93)71-24-22-39-10-12-41(13-11-39)33-74-57(83)8-5-4-6-9-58(84)76-38/h10-21,29-30,34-38,52-56,72-73H,4-9,22-28,31-33H2,1-3H3,(H,70,75)(H,71,93)(H,74,83)(H,76,84)(H,77,87)(H,78,88)(H,79,91)(H,80,89)(H,81,90)(H,85,86)/t38-,52-,53-,54-,55-,56-,67-/m0/s1
InChIKeyFAQXSFYHHVOERA-VOKRWNLGSA-N
XLogP3.65
TPSA359.90 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.43
LogP ≤ 53.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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 166612041) is 2-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(6S,12S,15S,18S,21S,24S,27S)-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 FAQXSFYHHVOERA-VOKRWNLGSA-N. The full InChI is InChI=1S/C67H77F2N13O12/c1-38-60(87)77-52(27-42-34-72-50-20-16-44(68)29-48(42)50)61(88)78-53(28-43-35-73-51-21-17-45(69)30-49(43)51)62(89)80-55(32-59(85)86)64(91)79-54(31-46-36-70-37-75-46)63(90)81-56(26-40-14-18-47(94-3)19-15-40)65(92)82-25-7-23-67(82,2)66(93)71-24-22-39-10-12-41(13-11-39)33-74-57(83)8-5-4-6-9-58(84)76-38/h10-21,29-30,34-38,52-56,72-73H,4-9,22-28,31-33H2,1-3H3,(H,70,75)(H,71,93)(H,74,83)(H,76,84)(H,77,87)(H,78,88)(H,79,91)(H,80,89)(H,81,90)(H,85,86)/t38-,52-,53-,54-,55-,56-,67-/m0/s1.
What are the key properties of 2-[(6S,12S,15S,18S,21S,24S,27S)-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-[(6S,12S,15S,18S,21S,24S,27S)-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 1294.43 g/mol, XLogP of 3.65, 11 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,12S,15S,18S,21S,24S,27S)-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 166612041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).