(5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide

C77H86F2N12O11S2 — CID 174104698

About (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide

(5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide (PubChem CID 174104698) has the molecular formula C77H86F2N12O11S2 and a molecular weight of 1457.74 g/mol. Its IUPAC name is (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide
• PubChem CID: 174104698
• Molecular Formula: C77H86F2N12O11S2
• Molecular Weight: 1457.74 g/mol
• Exact Mass: 1456.59
• IUPAC Name: (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide
• SMILES: C[C@@]12CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CCCc1cccc3c1oc1c(cccc13)CCNC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@H](C(N)=O)NC2=O
• InChI: InChI=1S/C77H86F2N12O11S2/c1-77-28-8-31-91(77)75(100)64(34-45-18-22-54(92)23-19-45)88-66(93)17-7-13-48-11-5-14-55-56-15-6-12-49(70(56)102-69(48)55)26-30-82-73(98)62(35-50-39-83-59-24-20-52(78)37-57(50)59)89-74(99)63(36-51-40-84-60-25-21-53(79)38-58(51)60)87-68(95)41-85-72(97)61(16-2-3-29-80)86-67(94)27-32-103-42-46-9-4-10-47(33-46)43-104-44-65(71(81)96)90-76(77)101/h4-6,9-12,14-15,18-25,33,37-40,61-65,83-84,92H,2-3,7-8,13,16-17,26-32,34-36,41-44,80H2,1H3,(H2,81,96)(H,82,98)(H,85,97)(H,86,94)(H,87,95)(H,88,93)(H,89,99)(H,90,101)/t61-,62-,63+,64?,65+,77-/m0/s1
• InChIKey: IHHLNEXTQCBRLR-XDMZDXNYSA-N
• XLogP: 7.35
• TPSA: 358.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.74
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide?

The IUPAC name of (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide (CID 174104698) is (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide.

What is the SMILES notation for (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide?

The canonical SMILES for (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide is C[C@@]12CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CCCc1cccc3c1oc1c(cccc13)CCNC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@H](C(N)=O)NC2=O.

What is the InChIKey of (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide?

The InChIKey is IHHLNEXTQCBRLR-XDMZDXNYSA-N. The full InChI is InChI=1S/C77H86F2N12O11S2/c1-77-28-8-31-91(77)75(100)64(34-45-18-22-54(92)23-19-45)88-66(93)17-7-13-48-11-5-14-55-56-15-6-12-49(70(56)102-69(48)55)26-30-82-73(98)62(35-50-39-83-59-24-20-52(78)37-57(50)59)89-74(99)63(36-51-40-84-60-25-21-53(79)38-58(51)60)87-68(95)41-85-72(97)61(16-2-3-29-80)86-67(94)27-32-103-42-46-9-4-10-47(33-46)43-104-44-65(71(81)96)90-76(77)101/h4-6,9-12,14-15,18-25,33,37-40,61-65,83-84,92H,2-3,7-8,13,16-17,26-32,34-36,41-44,80H2,1H3,(H2,81,96)(H,82,98)(H,85,97)(H,86,94)(H,87,95)(H,88,93)(H,89,99)(H,90,101)/t61-,62-,63+,64?,65+,77-/m0/s1.

What are the key properties of (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide?

(5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide has a molecular weight of 1457.74 g/mol, XLogP of 7.35, 11 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,37S,40R,46S)-46-(4-aminobutyl)-37,40-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,36,39,42,45,48-octaoxo-26-oxa-3,51-dithia-6,12,15,35,38,41,44,47-octazahexacyclo[51.3.1.08,12.020,25.024,28.027,32]heptapentaconta-1(56),20(25),21,23,27(32),28,30,53(57),54-nonaene-5-carboxamide is sourced from PubChem (CID 174104698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).