benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

C75H82F2N14O15 — CID 169069910

About benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (PubChem CID 169069910) has the molecular formula C75H82F2N14O15 and a molecular weight of 1457.56 g/mol. Its IUPAC name is benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate
• PubChem CID: 169069910
• Molecular Formula: C75H82F2N14O15
• Molecular Weight: 1457.56 g/mol
• Exact Mass: 1456.61
• IUPAC Name: benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate
• SMILES: CC(=O)N[C@@H]1CC(=O)NCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C75H82F2N14O15/c1-42(92)85-61-34-65(95)80-24-26-105-53-18-11-44(12-19-53)27-59(68(78)98)90-74(104)75(2)23-6-25-91(75)73(103)63(28-43-9-16-52(93)17-10-43)89-71(101)60(33-51-38-79-41-84-51)88-72(102)62(35-67(97)106-40-45-7-4-3-5-8-45)87-69(99)47(29-48-37-82-57-22-15-50(77)32-55(48)57)30-64(94)58(86-66(96)39-83-70(61)100)20-13-46-36-81-56-21-14-49(76)31-54(46)56/h3-5,7-12,14-19,21-22,31-32,36-38,41,47,58-63,81-82,93H,6,13,20,23-30,33-35,39-40H2,1-2H3,(H2,78,98)(H,79,84)(H,80,95)(H,83,100)(H,85,92)(H,86,96)(H,87,99)(H,88,102)(H,89,101)(H,90,104)/t47-,58+,59+,60+,61-,62+,63+,75+/m1/s1
• InChIKey: ZMEUHJVAFXOTQB-LVFKWCCWSA-N
• XLogP: 2.78
• TPSA: 429.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.56
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The IUPAC name of benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (CID 169069910) is benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

What is the SMILES notation for benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The canonical SMILES for benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate is CC(=O)N[C@@H]1CC(=O)NCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The InChIKey is ZMEUHJVAFXOTQB-LVFKWCCWSA-N. The full InChI is InChI=1S/C75H82F2N14O15/c1-42(92)85-61-34-65(95)80-24-26-105-53-18-11-44(12-19-53)27-59(68(78)98)90-74(104)75(2)23-6-25-91(75)73(103)63(28-43-9-16-52(93)17-10-43)89-71(101)60(33-51-38-79-41-84-51)88-72(102)62(35-67(97)106-40-45-7-4-3-5-8-45)87-69(99)47(29-48-37-82-57-22-15-50(77)32-55(48)57)30-64(94)58(86-66(96)39-83-70(61)100)20-13-46-36-81-56-21-14-49(76)31-54(46)56/h3-5,7-12,14-19,21-22,31-32,36-38,41,47,58-63,81-82,93H,6,13,20,23-30,33-35,39-40H2,1-2H3,(H2,78,98)(H,79,84)(H,80,95)(H,83,100)(H,85,92)(H,86,96)(H,87,99)(H,88,102)(H,89,101)(H,90,104)/t47-,58+,59+,60+,61-,62+,63+,75+/m1/s1.

What are the key properties of benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate has a molecular weight of 1457.56 g/mol, XLogP of 2.78, 15 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3S,6S,12S,15S,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-24-[2-(5-fluoro-1H-indol-3-yl)ethyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-36-oxa-4,10,13,16,19,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate is sourced from PubChem (CID 169069910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).