2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

C65H70F2N16O12 — CID 166612011

About 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (PubChem CID 166612011) has the molecular formula C65H70F2N16O12 and a molecular weight of 1305.37 g/mol. Its IUPAC name is 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• PubChem CID: 166612011
• Molecular Formula: C65H70F2N16O12
• Molecular Weight: 1305.37 g/mol
• Exact Mass: 1304.53
• IUPAC Name: 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• SMILES: 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)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C65H70F2N16O12/c1-34-58(88)74-50(23-37-29-70-47-16-9-39(66)25-45(37)47)59(89)75-51(24-38-30-71-48-17-10-40(67)26-46(38)48)60(90)77-53(28-56(85)86)62(92)76-52(27-42-31-69-33-72-42)61(91)78-54(22-36-7-14-44(95-3)15-8-36)63(93)82-20-4-19-65(82,2)64(94)79-49(57(68)87)21-35-5-12-43(13-6-35)83-32-41(80-81-83)11-18-55(84)73-34/h5-10,12-17,25-26,29-34,49-54,70-71H,4,11,18-24,27-28H2,1-3H3,(H2,68,87)(H,69,72)(H,73,84)(H,74,88)(H,75,89)(H,76,92)(H,77,90)(H,78,91)(H,79,94)(H,85,86)/t34-,49+,50+,51+,52+,53+,54+,65+/m1/s1
• InChIKey: KDFJEZBQMMRKJX-PTCPGZRVSA-N
• XLogP: 1.45
• TPSA: 404.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.37
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The IUPAC name of 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (CID 166612011) is 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

What is the SMILES notation for 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The canonical SMILES for 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-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)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The InChIKey is KDFJEZBQMMRKJX-PTCPGZRVSA-N. The full InChI is InChI=1S/C65H70F2N16O12/c1-34-58(88)74-50(23-37-29-70-47-16-9-39(66)25-45(37)47)59(89)75-51(24-38-30-71-48-17-10-40(67)26-46(38)48)60(90)77-53(28-56(85)86)62(92)76-52(27-42-31-69-33-72-42)61(91)78-54(22-36-7-14-44(95-3)15-8-36)63(93)82-20-4-19-65(82,2)64(94)79-49(57(68)87)21-35-5-12-43(13-6-35)83-32-41(80-81-83)11-18-55(84)73-34/h5-10,12-17,25-26,29-34,49-54,70-71H,4,11,18-24,27-28H2,1-3H3,(H2,68,87)(H,69,72)(H,73,84)(H,74,88)(H,75,89)(H,76,92)(H,77,90)(H,78,91)(H,79,94)(H,85,86)/t34-,49+,50+,51+,52+,53+,54+,65+/m1/s1.

What are the key properties of 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid has a molecular weight of 1305.37 g/mol, XLogP of 1.45, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,13S,16S,19S,22S,25S,31S,34S)-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is sourced from PubChem (CID 166612011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).