2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

C70H79F2N11O13 — CID 157482606

IUPAC2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H79F2N11O13/c1-39-64(90)79-55(30-47-38-76-53-20-16-48(71)33-52(47)53)59(84)32-45(29-46-37-77-54-34-49(72)15-19-51(46)54)67(93)80-56(35-62(87)88)60(85)31-44(26-42-21-24-74-36-42)66(92)81-58(28-41-11-17-50(96-3)18-12-41)68(94)83-25-7-22-70(83,2)69(95)82-57(63(73)89)27-40-9-13-43(14-10-40)65(91)75-23-6-4-5-8-61(86)78-39/h9-20,24,33-34,36-39,44-45,55-58,76-77H,4-8,21-23,25-32,35H2,1-3H3,(H2,73,89)(H,75,91)(H,78,86)(H,79,90)(H,80,93)(H,81,92)(H,82,95)(H,87,88)/t39-,44-,45-,55+,56+,57+,58+,70+/m1/s1
InChIKeyBWIIHYSYBMBDBV-YDIOTXDISA-N
MW1320.46 g/mol
LogP5.19
Rot. Bonds12

About 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (PubChem CID 157482606) has the molecular formula C70H79F2N11O13 and a molecular weight of 1320.46 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
PubChem CID157482606
Molecular FormulaC70H79F2N11O13
Molecular Weight1320.46 g/mol
Exact Mass1319.58
IUPAC Name2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H79F2N11O13/c1-39-64(90)79-55(30-47-38-76-53-20-16-48(71)33-52(47)53)59(84)32-45(29-46-37-77-54-34-49(72)15-19-51(46)54)67(93)80-56(35-62(87)88)60(85)31-44(26-42-21-24-74-36-42)66(92)81-58(28-41-11-17-50(96-3)18-12-41)68(94)83-25-7-22-70(83,2)69(95)82-57(63(73)89)27-40-9-13-43(14-10-40)65(91)75-23-6-4-5-8-61(86)78-39/h9-20,24,33-34,36-39,44-45,55-58,76-77H,4-8,21-23,25-32,35H2,1-3H3,(H2,73,89)(H,75,91)(H,78,86)(H,79,90)(H,80,93)(H,81,92)(H,82,95)(H,87,88)/t39-,44-,45-,55+,56+,57+,58+,70+/m1/s1
InChIKeyBWIIHYSYBMBDBV-YDIOTXDISA-N
XLogP5.19
TPSA362.61 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.46
LogP ≤ 55.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (CID 157482606) is 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The InChIKey is BWIIHYSYBMBDBV-YDIOTXDISA-N. The full InChI is InChI=1S/C70H79F2N11O13/c1-39-64(90)79-55(30-47-38-76-53-20-16-48(71)33-52(47)53)59(84)32-45(29-46-37-77-54-34-49(72)15-19-51(46)54)67(93)80-56(35-62(87)88)60(85)31-44(26-42-21-24-74-36-42)66(92)81-58(28-41-11-17-50(96-3)18-12-41)68(94)83-25-7-22-70(83,2)69(95)82-57(63(73)89)27-40-9-13-43(14-10-40)65(91)75-23-6-4-5-8-61(86)78-39/h9-20,24,33-34,36-39,44-45,55-58,76-77H,4-8,21-23,25-32,35H2,1-3H3,(H2,73,89)(H,75,91)(H,78,86)(H,79,90)(H,80,93)(H,81,92)(H,82,95)(H,87,88)/t39-,44-,45-,55+,56+,57+,58+,70+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid has a molecular weight of 1320.46 g/mol, XLogP of 5.19, 12 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15R,18S,21R,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is sourced from PubChem (CID 157482606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).