benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

C75H81F2N13O15 — CID 157107131

About benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate

benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (PubChem CID 157107131) has the molecular formula C75H81F2N13O15 and a molecular weight of 1442.54 g/mol. Its IUPAC name is benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate
• PubChem CID: 157107131
• Molecular Formula: C75H81F2N13O15
• Molecular Weight: 1442.54 g/mol
• Exact Mass: 1441.59
• IUPAC Name: benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-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)CC(C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=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/C75H81F2N13O15/c1-42(91)84-62-35-65(94)80-24-26-104-53-17-11-44(12-18-53)28-59(68(78)97)89-74(103)75(2)22-6-25-90(75)73(102)63(29-43-9-15-52(92)16-10-43)88-69(98)47(27-46-21-23-79-37-46)32-64(93)58(36-67(96)105-41-45-7-4-3-5-8-45)86-72(101)61(31-49-39-82-57-20-14-51(77)34-55(49)57)87-71(100)60(85-66(95)40-83-70(62)99)30-48-38-81-56-19-13-50(76)33-54(48)56/h3-5,7-20,23,33-34,37-39,47,58-63,81-82,92H,6,21-22,24-32,35-36,40-41H2,1-2H3,(H2,78,97)(H,80,94)(H,83,99)(H,84,91)(H,85,95)(H,86,101)(H,87,100)(H,88,98)(H,89,103)/t47-,58+,59?,60+,61+,62-,63+,75+/m1/s1
• InChIKey: AGKQJDPAGNCURB-OIHFBNCNSA-N
• XLogP: 3.17
• TPSA: 412.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	12
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,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The IUPAC name of benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate (CID 157107131) is benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate.

What is the SMILES notation for benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The canonical SMILES for benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-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)CC(C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=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,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

The InChIKey is AGKQJDPAGNCURB-OIHFBNCNSA-N. The full InChI is InChI=1S/C75H81F2N13O15/c1-42(91)84-62-35-65(94)80-24-26-104-53-17-11-44(12-18-53)28-59(68(78)97)89-74(103)75(2)22-6-25-90(75)73(102)63(29-43-9-15-52(92)16-10-43)88-69(98)47(27-46-21-23-79-37-46)32-64(93)58(36-67(96)105-41-45-7-4-3-5-8-45)86-72(101)61(31-49-39-82-57-20-14-51(77)34-55(49)57)87-71(100)60(85-66(95)40-83-70(62)99)30-48-38-81-56-19-13-50(76)33-54(48)56/h3-5,7-20,23,33-34,37-39,47,58-63,81-82,92H,6,21-22,24-32,35-36,40-41H2,1-2H3,(H2,78,97)(H,80,94)(H,83,99)(H,84,91)(H,85,95)(H,86,101)(H,87,100)(H,88,98)(H,89,103)/t47-,58+,59?,60+,61+,62-,63+,75+/m1/s1.

What are the key properties of benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate?

benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate has a molecular weight of 1442.54 g/mol, XLogP of 3.17, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(6S,12S,15R,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,32-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-36-oxa-4,10,13,19,22,25,28,33-octazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetate is sourced from PubChem (CID 157107131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).