benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

C73H79F2N15O15 — CID 166611882

About benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (PubChem CID 166611882) has the molecular formula C73H79F2N15O15 and a molecular weight of 1444.52 g/mol. Its IUPAC name is benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate
• PubChem CID: 166611882
• Molecular Formula: C73H79F2N15O15
• Molecular Weight: 1444.52 g/mol
• Exact Mass: 1443.58
• IUPAC Name: benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[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)CC(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)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C73H79F2N15O15/c1-40(91)83-59-32-62(93)78-22-24-104-50-17-11-42(12-18-50)25-55(65(76)96)89-72(103)73(2)21-6-23-90(73)71(102)61(26-41-9-15-49(92)16-10-41)88-69(100)58(31-48-36-77-39-82-48)86-70(101)60(33-64(95)105-38-43-7-4-3-5-8-43)87-68(99)57(28-45-35-80-54-20-14-47(75)30-52(45)54)85-67(98)56(84-63(94)37-81-66(59)97)27-44-34-79-53-19-13-46(74)29-51(44)53/h3-5,7-20,29-30,34-36,39,55-61,79-80,92H,6,21-28,31-33,37-38H2,1-2H3,(H2,76,96)(H,77,82)(H,78,93)(H,81,97)(H,83,91)(H,84,94)(H,85,98)(H,86,101)(H,87,99)(H,88,100)(H,89,103)/t55?,56-,57-,58-,59+,60-,61-,73-/m0/s1
• InChIKey: CRYTZKVYOZQLRR-QNUJODPGSA-N
• XLogP: 1.30
• TPSA: 441.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.52
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	14
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-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The IUPAC name of benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (CID 166611882) is benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

What is the SMILES notation for benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The canonical SMILES for benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[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)CC(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)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The InChIKey is CRYTZKVYOZQLRR-QNUJODPGSA-N. The full InChI is InChI=1S/C73H79F2N15O15/c1-40(91)83-59-32-62(93)78-22-24-104-50-17-11-42(12-18-50)25-55(65(76)96)89-72(103)73(2)21-6-23-90(73)71(102)61(26-41-9-15-49(92)16-10-41)88-69(100)58(31-48-36-77-39-82-48)86-70(101)60(33-64(95)105-38-43-7-4-3-5-8-43)87-68(99)57(28-45-35-80-54-20-14-47(75)30-52(45)54)85-67(98)56(84-63(94)37-81-66(59)97)27-44-34-79-53-19-13-46(74)29-51(44)53/h3-5,7-20,29-30,34-36,39,55-61,79-80,92H,6,21-28,31-33,37-38H2,1-2H3,(H2,76,96)(H,77,82)(H,78,93)(H,81,97)(H,83,91)(H,84,94)(H,85,98)(H,86,101)(H,87,99)(H,88,100)(H,89,103)/t55?,56-,57-,58-,59+,60-,61-,73-/m0/s1.

What are the key properties of benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate has a molecular weight of 1444.52 g/mol, XLogP of 1.30, 14 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(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-4,10,13,16,19,22,25,28,33-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate is sourced from PubChem (CID 166611882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).