(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C71H89F2N13O11S2 — CID 167257255

IUPAC(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H89F2N13O11S2/c1-40(2)61-67(93)82-56(30-42-15-19-49(97-5)20-16-42)69(95)86-27-10-24-71(86,4)70(96)83-58(62(75)88)39-99-38-44-12-8-11-43(29-44)37-98-28-23-60(87)79-54(13-6-7-25-74)64(90)78-41(3)63(89)80-55(31-45-35-76-52-21-17-47(72)33-50(45)52)65(91)81-57(68(94)85-26-9-14-59(85)66(92)84-61)32-46-36-77-53-22-18-48(73)34-51(46)53/h8,11-12,15-22,29,33-36,40-41,54-59,61,76-77H,6-7,9-10,13-14,23-28,30-32,37-39,74H2,1-5H3,(H2,75,88)(H,78,90)(H,79,87)(H,80,89)(H,81,91)(H,82,93)(H,83,96)(H,84,92)/t41-,54+,55+,56+,57?,58+,59+,61+,71+/m1/s1
InChIKeyWRBTZAXKYQVHEN-BQNCCWPUSA-N
MW1402.70 g/mol
LogP4.59
Rot. Bonds13

About (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 167257255) has the molecular formula C71H89F2N13O11S2 and a molecular weight of 1402.70 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

Molecular Properties

Compound Name(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
PubChem CID167257255
Molecular FormulaC71H89F2N13O11S2
Molecular Weight1402.70 g/mol
Exact Mass1401.62
IUPAC Name(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H89F2N13O11S2/c1-40(2)61-67(93)82-56(30-42-15-19-49(97-5)20-16-42)69(95)86-27-10-24-71(86,4)70(96)83-58(62(75)88)39-99-38-44-12-8-11-43(29-44)37-98-28-23-60(87)79-54(13-6-7-25-74)64(90)78-41(3)63(89)80-55(31-45-35-76-52-21-17-47(72)33-50(45)52)65(91)81-57(68(94)85-26-9-14-59(85)66(92)84-61)32-46-36-77-53-22-18-48(73)34-51(46)53/h8,11-12,15-22,29,33-36,40-41,54-59,61,76-77H,6-7,9-10,13-14,23-28,30-32,37-39,74H2,1-5H3,(H2,75,88)(H,78,90)(H,79,87)(H,80,89)(H,81,91)(H,82,93)(H,83,96)(H,84,92)/t41-,54+,55+,56+,57?,58+,59+,61+,71+/m1/s1
InChIKeyWRBTZAXKYQVHEN-BQNCCWPUSA-N
XLogP4.59
TPSA354.24 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.70
LogP ≤ 54.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The IUPAC name of (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 167257255) is (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.
What is the SMILES notation for (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The canonical SMILES for (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The InChIKey is WRBTZAXKYQVHEN-BQNCCWPUSA-N. The full InChI is InChI=1S/C71H89F2N13O11S2/c1-40(2)61-67(93)82-56(30-42-15-19-49(97-5)20-16-42)69(95)86-27-10-24-71(86,4)70(96)83-58(62(75)88)39-99-38-44-12-8-11-43(29-44)37-98-28-23-60(87)79-54(13-6-7-25-74)64(90)78-41(3)63(89)80-55(31-45-35-76-52-21-17-47(72)33-50(45)52)65(91)81-57(68(94)85-26-9-14-59(85)66(92)84-61)32-46-36-77-53-22-18-48(73)34-51(46)53/h8,11-12,15-22,29,33-36,40-41,54-59,61,76-77H,6-7,9-10,13-14,23-28,30-32,37-39,74H2,1-5H3,(H2,75,88)(H,78,90)(H,79,87)(H,80,89)(H,81,91)(H,82,93)(H,83,96)(H,84,92)/t41-,54+,55+,56+,57?,58+,59+,61+,71+/m1/s1.
What are the key properties of (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
(5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1402.70 g/mol, XLogP of 4.59, 13 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,14S,17S,20S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-17-propan-2-yl-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 167257255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).