2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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

C68H75F2N11O13 — CID 159015844

About 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 159015844) has the molecular formula C68H75F2N11O13 and a molecular weight of 1292.41 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 Name: 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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: 159015844
• Molecular Formula: C68H75F2N11O13
• Molecular Weight: 1292.41 g/mol
• Exact Mass: 1291.55
• IUPAC Name: 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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
• SMILES: C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=CC1)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3cc(F)ccc13)CC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)CCCCCNC(=O)c1ccc(cc1)C[C@@H](C(N)=O)NC2=O
• InChI: InChI=1S/C68H75F2N11O13/c1-68-20-5-23-81(68)66(93)56(26-39-9-15-48(82)16-10-39)79-64(91)42(24-40-19-22-72-34-40)29-58(84)54(33-61(87)88)78-65(92)43(27-44-35-75-52-32-47(70)13-17-49(44)52)30-57(83)53(28-45-36-74-51-18-14-46(69)31-50(45)51)77-60(86)37-76-59(85)6-3-2-4-21-73-63(90)41-11-7-38(8-12-41)25-55(62(71)89)80-67(68)94/h7-18,22,31-32,34-36,42-43,53-56,74-75,82H,2-6,19-21,23-30,33,37H2,1H3,(H2,71,89)(H,73,90)(H,76,85)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,87,88)/t42-,43-,53+,54+,55+,56+,68+/m1/s1
• InChIKey: JTBSGEDVYLMGGE-ARVUKBRZSA-N
• XLogP: 4.50
• TPSA: 373.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.41
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 159015844) is 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=CC1)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3cc(F)ccc13)CC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)CCCCCNC(=O)c1ccc(cc1)C[C@@H](C(N)=O)NC2=O.

What is the InChIKey of 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 JTBSGEDVYLMGGE-ARVUKBRZSA-N. The full InChI is InChI=1S/C68H75F2N11O13/c1-68-20-5-23-81(68)66(93)56(26-39-9-15-48(82)16-10-39)79-64(91)42(24-40-19-22-72-34-40)29-58(84)54(33-61(87)88)78-65(92)43(27-44-35-75-52-32-47(70)13-17-49(44)52)30-57(83)53(28-45-36-74-51-18-14-46(69)31-50(45)51)77-60(86)37-76-59(85)6-3-2-4-21-73-63(90)41-11-7-38(8-12-41)25-55(62(71)89)80-67(68)94/h7-18,22,31-32,34-36,42-43,53-56,74-75,82H,2-6,19-21,23-30,33,37H2,1H3,(H2,71,89)(H,73,90)(H,76,85)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,87,88)/t42-,43-,53+,54+,55+,56+,68+/m1/s1.

What are the key properties of 2-[(3S,6S,12S,15R,18S,21R,24S)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 1292.41 g/mol, XLogP of 4.50, 11 rotatable bonds, 11 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)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-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 159015844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).