2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid

C72H82F2N12O14 — CID 160993958

About 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid

2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid (PubChem CID 160993958) has the molecular formula C72H82F2N12O14 and a molecular weight of 1377.51 g/mol. Its IUPAC name is 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid
• PubChem CID: 160993958
• Molecular Formula: C72H82F2N12O14
• Molecular Weight: 1377.51 g/mol
• Exact Mass: 1376.60
• IUPAC Name: 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)CCc3ccc(cc3)CC(=O)CC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C72H82F2N12O14/c1-40-66(94)82-59(30-46-37-78-56-23-17-48(74)34-54(46)56)68(96)81-58(29-45-36-77-55-22-16-47(73)33-53(45)55)62(89)31-44(32-64(91)92)67(95)83-60(35-49-38-76-39-79-49)69(97)84-61(28-43-14-20-52(100-3)21-15-43)70(98)86-26-6-25-72(86,2)71(99)85-57(65(75)93)24-19-51(88)27-42-11-9-41(10-12-42)13-18-50(87)7-4-5-8-63(90)80-40/h9-12,14-17,20-23,33-34,36-40,44,57-61,77-78H,4-8,13,18-19,24-32,35H2,1-3H3,(H2,75,93)(H,76,79)(H,80,90)(H,81,96)(H,82,94)(H,83,95)(H,84,97)(H,85,99)(H,91,92)/t40-,44+,57+,58+,59+,60+,61+,72+/m1/s1
• InChIKey: TUZORQGQWRPSTG-SHGXJWAGSA-N
• XLogP: 4.44
• TPSA: 396.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.51
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The IUPAC name of 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid (CID 160993958) is 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid.

What is the SMILES notation for 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The canonical SMILES for 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)CCc3ccc(cc3)CC(=O)CC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The InChIKey is TUZORQGQWRPSTG-SHGXJWAGSA-N. The full InChI is InChI=1S/C72H82F2N12O14/c1-40-66(94)82-59(30-46-37-78-56-23-17-48(74)34-54(46)56)68(96)81-58(29-45-36-77-55-22-16-47(73)33-53(45)55)62(89)31-44(32-64(91)92)67(95)83-60(35-49-38-76-39-79-49)69(97)84-61(28-43-14-20-52(100-3)21-15-43)70(98)86-26-6-25-72(86,2)71(99)85-57(65(75)93)24-19-51(88)27-42-11-9-41(10-12-42)13-18-50(87)7-4-5-8-63(90)80-40/h9-12,14-17,20-23,33-34,36-40,44,57-61,77-78H,4-8,13,18-19,24-32,35H2,1-3H3,(H2,75,93)(H,76,79)(H,80,90)(H,81,96)(H,82,94)(H,83,95)(H,84,97)(H,85,99)(H,91,92)/t40-,44+,57+,58+,59+,60+,61+,72+/m1/s1.

What are the key properties of 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid has a molecular weight of 1377.51 g/mol, XLogP of 4.44, 12 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9S,15S,18S,21S,24S,27S,30R)-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-3,8,14,17,20,23,26,29,32,37-decaoxo-7,13,16,19,25,28,31-heptazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid is sourced from PubChem (CID 160993958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).