Question 1

What is the IUPAC name of 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

Accepted Answer

The IUPAC name of 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid (CID 166611936) is 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid.

Question 2

What is the SMILES notation for 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

Accepted Answer

The canonical SMILES for 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3ccc(cc3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

Question 3

What is the InChIKey of 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

Accepted Answer

The InChIKey is OOBXOHWMTQHGPZ-KRRHESEDSA-N. The full InChI is InChI=1S/C67H80F2N12O12S2/c1-37-59(85)75-38(2)60(86)77-53(27-42-32-72-50-16-12-44(68)29-48(42)50)62(88)79-55(28-43-33-73-51-17-13-45(69)30-49(43)51)64(90)80-34-46(70)31-56(80)63(89)76-52(18-19-58(83)84)61(87)78-54(26-39-10-14-47(93-4)15-11-39)65(91)81-23-5-21-67(81,3)66(92)71-22-25-95-36-41-8-6-40(7-9-41)35-94-24-20-57(82)74-37/h6-17,29-30,32-33,37-38,46,52-56,72-73H,5,18-28,31,34-36,70H2,1-4H3,(H,71,92)(H,74,82)(H,75,85)(H,76,89)(H,77,86)(H,78,87)(H,79,88)(H,83,84)/t37-,38+,46-,52-,53-,54-,55-,56-,67-/m0/s1.

Question 4

What are the key properties of 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

Accepted Answer

3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid has a molecular weight of 1347.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid is sourced from PubChem (CID 166611936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1347.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Frequently Asked Questions

Compound Name	3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid
PubChem CID	166611936
Molecular Formula	C67H80F2N12O12S2
Molecular Weight	1347.58 g/mol
Exact Mass	1346.54
IUPAC Name	3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid
SMILES	COc1ccc(C[C@@H]2NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3ccc(cc3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChI	InChI=1S/C67H80F2N12O12S2/c1-37-59(85)75-38(2)60(86)77-53(27-42-32-72-50-16-12-44(68)29-48(42)50)62(88)79-55(28-43-33-73-51-17-13-45(69)30-49(43)51)64(90)80-34-46(70)31-56(80)63(89)76-52(18-19-58(83)84)61(87)78-54(26-39-10-14-47(93-4)15-11-39)65(91)81-23-5-21-67(81,3)66(92)71-22-25-95-36-41-8-6-40(7-9-41)35-94-24-20-57(82)74-37/h6-17,29-30,32-33,37-38,46,52-56,72-73H,5,18-28,31,34-36,70H2,1-4H3,(H,71,92)(H,74,82)(H,75,85)(H,76,89)(H,77,86)(H,78,87)(H,79,88)(H,83,84)/t37-,38+,46-,52-,53-,54-,55-,56-,67-/m0/s1
InChIKey	OOBXOHWMTQHGPZ-KRRHESEDSA-N
XLogP	3.77
TPSA	348.45 Å²
H-Bond Donors	11
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	95
Complexity	—