(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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

C71H88F3N13O11S2 — CID 166611784

IUPAC(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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@H](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)CCSCc3cc(F)cc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H88F3N13O11S2/c1-39(2)61-67(94)83-56(29-41-12-16-49(98-5)17-13-41)69(96)87-24-9-21-71(87,4)70(97)84-58(62(76)89)38-100-37-43-26-42(27-48(74)28-43)36-99-25-20-60(88)80-54(10-6-7-22-75)64(91)79-40(3)63(90)81-55(30-44-34-77-52-18-14-46(72)32-50(44)52)65(92)82-57(68(95)86-23-8-11-59(86)66(93)85-61)31-45-35-78-53-19-15-47(73)33-51(45)53/h12-19,26-28,32-35,39-40,54-59,61,77-78H,6-11,20-25,29-31,36-38,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t40-,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1
InChIKeyNBBMJWKHBJDFGL-LJDJBVPESA-N
MW1420.69 g/mol
LogP4.73
Rot. Bonds13

About (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 166611784) has the molecular formula C71H88F3N13O11S2 and a molecular weight of 1420.69 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 CID166611784
Molecular FormulaC71H88F3N13O11S2
Molecular Weight1420.69 g/mol
Exact Mass1419.61
IUPAC Name(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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@H](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)CCSCc3cc(F)cc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H88F3N13O11S2/c1-39(2)61-67(94)83-56(29-41-12-16-49(98-5)17-13-41)69(96)87-24-9-21-71(87,4)70(97)84-58(62(76)89)38-100-37-43-26-42(27-48(74)28-43)36-99-25-20-60(88)80-54(10-6-7-22-75)64(91)79-40(3)63(90)81-55(30-44-34-77-52-18-14-46(72)32-50(44)52)65(92)82-57(68(95)86-23-8-11-59(86)66(93)85-61)31-45-35-78-53-19-15-47(73)33-51(45)53/h12-19,26-28,32-35,39-40,54-59,61,77-78H,6-11,20-25,29-31,36-38,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t40-,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1
InChIKeyNBBMJWKHBJDFGL-LJDJBVPESA-N
XLogP4.73
TPSA354.24 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.69
LogP ≤ 54.73
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)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 166611784) is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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@H](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)CCSCc3cc(F)cc(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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 NBBMJWKHBJDFGL-LJDJBVPESA-N. The full InChI is InChI=1S/C71H88F3N13O11S2/c1-39(2)61-67(94)83-56(29-41-12-16-49(98-5)17-13-41)69(96)87-24-9-21-71(87,4)70(97)84-58(62(76)89)38-100-37-43-26-42(27-48(74)28-43)36-99-25-20-60(88)80-54(10-6-7-22-75)64(91)79-40(3)63(90)81-55(30-44-34-77-52-18-14-46(72)32-50(44)52)65(92)82-57(68(95)86-23-8-11-59(86)66(93)85-61)31-45-35-78-53-19-15-47(73)33-51(45)53/h12-19,26-28,32-35,39-40,54-59,61,77-78H,6-11,20-25,29-31,36-38,75H2,1-5H3,(H2,76,89)(H,79,91)(H,80,88)(H,81,90)(H,82,92)(H,83,94)(H,84,97)(H,85,93)/t40-,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1.
What are the key properties of (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 1420.69 g/mol, XLogP of 4.73, 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,26S,29S,32R,35S)-35-(4-aminobutyl)-44-fluoro-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 166611784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).