Question 1

What is the IUPAC name of (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

Accepted Answer

The IUPAC name of (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 157328234) is (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

Question 2

What is the SMILES notation for (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

Accepted Answer

The canonical SMILES for (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)CC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

Question 3

What is the InChIKey of (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

Accepted Answer

The InChIKey is BEZAMZNTWNEYLQ-GICODNSKSA-N. The full InChI is InChI=1S/C71H88F2N12O11S2/c1-41(2)27-56-65(91)81-58(29-42-13-17-50(86)18-14-42)69(95)85-25-8-22-71(85,3)70(96)83-60(63(75)89)40-98-39-44-10-6-9-43(28-44)38-97-26-21-51(87)30-45(11-4-5-23-74)64(90)78-37-62(88)79-57(31-46-35-76-54-19-15-48(72)33-52(46)54)66(92)82-59(68(94)84-24-7-12-61(84)67(93)80-56)32-47-36-77-55-20-16-49(73)34-53(47)55/h6,9-10,13-20,28,33-36,41,45,56-61,76-77,86H,4-5,7-8,11-12,21-27,29-32,37-40,74H2,1-3H3,(H2,75,89)(H,78,90)(H,79,88)(H,80,93)(H,81,91)(H,82,92)(H,83,96)/t45-,56+,57+,58+,59+,60+,61+,71+/m1/s1.

Question 4

What are the key properties of (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

Accepted Answer

(5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1387.69 g/mol, XLogP of 5.38, 13 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 157328234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1387.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
PubChem CID	157328234
Molecular Formula	C71H88F2N12O11S2
Molecular Weight	1387.69 g/mol
Exact Mass	1386.61
IUPAC Name	(5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
SMILES	CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)CC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChI	InChI=1S/C71H88F2N12O11S2/c1-41(2)27-56-65(91)81-58(29-42-13-17-50(86)18-14-42)69(95)85-25-8-22-71(85,3)70(96)83-60(63(75)89)40-98-39-44-10-6-9-43(28-44)38-97-26-21-51(87)30-45(11-4-5-23-74)64(90)78-37-62(88)79-57(31-46-35-76-54-19-15-48(72)33-52(46)54)66(92)82-59(68(94)84-24-7-12-61(84)67(93)80-56)32-47-36-77-55-20-16-49(73)34-53(47)55/h6,9-10,13-20,28,33-36,41,45,56-61,76-77,86H,4-5,7-8,11-12,21-27,29-32,37-40,74H2,1-3H3,(H2,75,89)(H,78,90)(H,79,88)(H,80,93)(H,81,91)(H,82,92)(H,83,96)/t45-,56+,57+,58+,59+,60+,61+,71+/m1/s1
InChIKey	BEZAMZNTWNEYLQ-GICODNSKSA-N
XLogP	5.38
TPSA	353.21 Å²
H-Bond Donors	11
H-Bond Acceptors	14
Rotatable Bonds	13
Heavy Atoms	98
Complexity	—