(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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

C72H91F2N13O11S2 — CID 166611782

IUPAC(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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
SMILESCC[C@H](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)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C72H91F2N13O11S2/c1-6-41(2)62-68(94)83-57(31-43-16-20-50(98-5)21-17-43)70(96)87-28-11-25-72(87,4)71(97)84-59(63(76)89)40-100-39-45-13-9-12-44(30-45)38-99-29-24-61(88)80-55(14-7-8-26-75)65(91)79-42(3)64(90)81-56(32-46-36-77-53-22-18-48(73)34-51(46)53)66(92)82-58(69(95)86-27-10-15-60(86)67(93)85-62)33-47-37-78-54-23-19-49(74)35-52(47)54/h9,12-13,16-23,30,34-37,41-42,55-60,62,77-78H,6-8,10-11,14-15,24-29,31-33,38-40,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t41-,42+,55-,56-,57-,58-,59-,60-,62-,72-/m0/s1
InChIKeyVGAZTZLZPGZMAZ-RXJRWRJFSA-N
MW1416.73 g/mol
LogP4.98
Rot. Bonds14

About (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 166611782) has the molecular formula C72H91F2N13O11S2 and a molecular weight of 1416.73 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 CID166611782
Molecular FormulaC72H91F2N13O11S2
Molecular Weight1416.73 g/mol
Exact Mass1415.64
IUPAC Name(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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
SMILESCC[C@H](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)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C72H91F2N13O11S2/c1-6-41(2)62-68(94)83-57(31-43-16-20-50(98-5)21-17-43)70(96)87-28-11-25-72(87,4)71(97)84-59(63(76)89)40-100-39-45-13-9-12-44(30-45)38-99-29-24-61(88)80-55(14-7-8-26-75)65(91)79-42(3)64(90)81-56(32-46-36-77-53-22-18-48(73)34-51(46)53)66(92)82-58(69(95)86-27-10-15-60(86)67(93)85-62)33-47-37-78-54-23-19-49(74)35-52(47)54/h9,12-13,16-23,30,34-37,41-42,55-60,62,77-78H,6-8,10-11,14-15,24-29,31-33,38-40,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t41-,42+,55-,56-,57-,58-,59-,60-,62-,72-/m0/s1
InChIKeyVGAZTZLZPGZMAZ-RXJRWRJFSA-N
XLogP4.98
TPSA354.24 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.73
LogP ≤ 54.98
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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 166611782) is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 CC[C@H](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)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.
What is the InChIKey of (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 VGAZTZLZPGZMAZ-RXJRWRJFSA-N. The full InChI is InChI=1S/C72H91F2N13O11S2/c1-6-41(2)62-68(94)83-57(31-43-16-20-50(98-5)21-17-43)70(96)87-28-11-25-72(87,4)71(97)84-59(63(76)89)40-100-39-45-13-9-12-44(30-45)38-99-29-24-61(88)80-55(14-7-8-26-75)65(91)79-42(3)64(90)81-56(32-46-36-77-53-22-18-48(73)34-51(46)53)66(92)82-58(69(95)86-27-10-15-60(86)67(93)85-62)33-47-37-78-54-23-19-49(74)35-52(47)54/h9,12-13,16-23,30,34-37,41-42,55-60,62,77-78H,6-8,10-11,14-15,24-29,31-33,38-40,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t41-,42+,55-,56-,57-,58-,59-,60-,62-,72-/m0/s1.
What are the key properties of (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 1416.73 g/mol, XLogP of 4.98, 14 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,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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 166611782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).