2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

C72H86F2N16O14 — CID 174104727

About 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (PubChem CID 174104727) has the molecular formula C72H86F2N16O14 and a molecular weight of 1437.57 g/mol. Its IUPAC name is 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
• PubChem CID: 174104727
• Molecular Formula: C72H86F2N16O14
• Molecular Weight: 1437.57 g/mol
• Exact Mass: 1436.65
• IUPAC Name: 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-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(Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C72H86F2N16O14/c1-39-63(95)85-55(27-44-35-78-52-19-15-46(73)29-50(44)52)65(97)86-56(28-45-36-79-53-20-16-47(74)30-51(45)53)66(98)88-59(33-62(93)94)69(101)87-57(31-48-37-76-38-81-48)67(99)89-60(26-42-13-17-49(104-4)18-14-42)70(102)90-25-7-22-72(90,3)71(103)77-24-21-41-9-11-43(12-10-41)34-80-61(92)32-58(83-40(2)91)68(100)84-54(64(96)82-39)8-5-6-23-75/h9-20,29-30,35-39,54-60,78-79H,5-8,21-28,31-34,75H2,1-4H3,(H,76,81)(H,77,103)(H,80,92)(H,82,96)(H,83,91)(H,84,100)(H,85,95)(H,86,97)(H,87,101)(H,88,98)(H,89,99)(H,93,94)/t39-,54+,55?,56+,57-,58+,59+,60+,72+/m1/s1
• InChIKey: RLMQSKVXHANQAG-HWDKVLDISA-N
• XLogP: 1.21
• TPSA: 444.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The IUPAC name of 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (CID 174104727) is 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[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,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[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(Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The InChIKey is RLMQSKVXHANQAG-HWDKVLDISA-N. The full InChI is InChI=1S/C72H86F2N16O14/c1-39-63(95)85-55(27-44-35-78-52-19-15-46(73)29-50(44)52)65(97)86-56(28-45-36-79-53-20-16-47(74)30-51(45)53)66(98)88-59(33-62(93)94)69(101)87-57(31-48-37-76-38-81-48)67(99)89-60(26-42-13-17-49(104-4)18-14-42)70(102)90-25-7-22-72(90,3)71(103)77-24-21-41-9-11-43(12-10-41)34-80-61(92)32-58(83-40(2)91)68(100)84-54(64(96)82-39)8-5-6-23-75/h9-20,29-30,35-39,54-60,78-79H,5-8,21-28,31-34,75H2,1-4H3,(H,76,81)(H,77,103)(H,80,92)(H,82,96)(H,83,91)(H,84,100)(H,85,95)(H,86,97)(H,87,101)(H,88,98)(H,89,99)(H,93,94)/t39-,54+,55?,56+,57-,58+,59+,60+,72+/m1/s1.

What are the key properties of 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid has a molecular weight of 1437.57 g/mol, XLogP of 1.21, 16 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid is sourced from PubChem (CID 174104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).