2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid

C70H74F2N14O13 — CID 166611942

About 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid

2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid (PubChem CID 166611942) has the molecular formula C70H74F2N14O13 and a molecular weight of 1357.44 g/mol. Its IUPAC name is 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid
• PubChem CID: 166611942
• Molecular Formula: C70H74F2N14O13
• Molecular Weight: 1357.44 g/mol
• Exact Mass: 1356.55
• IUPAC Name: 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-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)Cc3cccc(c3)CNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C70H74F2N14O13/c1-37-62(91)80-54(26-43-33-75-51-18-14-45(71)28-49(43)51)64(93)81-55(27-44-34-76-52-19-15-46(72)29-50(44)52)65(94)83-57(31-60(88)89)67(96)82-56(30-47-35-74-36-78-47)66(95)84-58(24-39-10-16-48(99-3)17-11-39)68(97)86-21-5-20-70(86,2)69(98)85-53(61(73)90)23-38-8-12-42(13-9-38)63(92)77-32-41-7-4-6-40(22-41)25-59(87)79-37/h4,6-19,22,28-29,33-37,53-58,75-76H,5,20-21,23-27,30-32H2,1-3H3,(H2,73,90)(H,74,78)(H,77,92)(H,79,87)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,95)(H,85,98)(H,88,89)/t37-,53+,54+,55+,56+,57+,58+,70+/m1/s1
• InChIKey: IVPXAHSPNMQFGV-DRNJSZNBSA-N
• XLogP: 2.41
• TPSA: 402.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.44
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid?

The IUPAC name of 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid (CID 166611942) is 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid.

What is the SMILES notation for 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid?

The canonical SMILES for 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-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)Cc3cccc(c3)CNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid?

The InChIKey is IVPXAHSPNMQFGV-DRNJSZNBSA-N. The full InChI is InChI=1S/C70H74F2N14O13/c1-37-62(91)80-54(26-43-33-75-51-18-14-45(71)28-49(43)51)64(93)81-55(27-44-34-76-52-19-15-46(72)29-50(44)52)65(94)83-57(31-60(88)89)67(96)82-56(30-47-35-74-36-78-47)66(95)84-58(24-39-10-16-48(99-3)17-11-39)68(97)86-21-5-20-70(86,2)69(98)85-53(61(73)90)23-38-8-12-42(13-9-38)63(92)77-32-41-7-4-6-40(22-41)25-59(87)79-37/h4,6-19,22,28-29,33-37,53-58,75-76H,5,20-21,23-27,30-32H2,1-3H3,(H2,73,90)(H,74,78)(H,77,92)(H,79,87)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,95)(H,85,98)(H,88,89)/t37-,53+,54+,55+,56+,57+,58+,70+/m1/s1.

What are the key properties of 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid?

2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid has a molecular weight of 1357.44 g/mol, XLogP of 2.41, 12 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid is sourced from PubChem (CID 166611942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).