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

C72H90F3N13O11S2 — CID 163759612

About (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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]-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-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 163759612) has the molecular formula C72H90F3N13O11S2 and a molecular weight of 1434.72 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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]-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-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: 163759612
• Molecular Formula: C72H90F3N13O11S2
• Molecular Weight: 1434.72 g/mol
• Exact Mass: 1433.63
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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
• SMILES: 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)CCSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
• InChI: InChI=1S/C72H90F3N13O11S2/c1-6-40(2)62-68(95)84-57(30-42-13-17-50(99-5)18-14-42)70(97)88-25-10-22-72(88,4)71(98)85-59(63(77)90)39-101-38-44-27-43(28-49(75)29-44)37-100-26-21-61(89)81-55(11-7-8-23-76)65(92)80-41(3)64(91)82-56(31-45-35-78-53-19-15-47(73)33-51(45)53)66(93)83-58(69(96)87-24-9-12-60(87)67(94)86-62)32-46-36-79-54-20-16-48(74)34-52(46)54/h13-20,27-29,33-36,40-41,55-60,62,78-79H,6-12,21-26,30-32,37-39,76H2,1-5H3,(H2,77,90)(H,80,92)(H,81,89)(H,82,91)(H,83,93)(H,84,95)(H,85,98)(H,86,94)/t40-,41+,55-,56-,57-,58-,59-,60-,62-,72-/m0/s1
• InChIKey: LXBIDQPJOZWEGE-IDHGJXQTSA-N
• XLogP: 5.12
• TPSA: 354.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1434.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	11
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 (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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]-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-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 163759612) is (5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-17-[(2S)-butan-2-yl]-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-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]-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-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]-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-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)CCSCc2cc(F)cc(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]-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-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 LXBIDQPJOZWEGE-IDHGJXQTSA-N. The full InChI is InChI=1S/C72H90F3N13O11S2/c1-6-40(2)62-68(95)84-57(30-42-13-17-50(99-5)18-14-42)70(97)88-25-10-22-72(88,4)71(98)85-59(63(77)90)39-101-38-44-27-43(28-49(75)29-44)37-100-26-21-61(89)81-55(11-7-8-23-76)65(92)80-41(3)64(91)82-56(31-45-35-78-53-19-15-47(73)33-51(45)53)66(93)83-58(69(96)87-24-9-12-60(87)67(94)86-62)32-46-36-79-54-20-16-48(74)34-52(46)54/h13-20,27-29,33-36,40-41,55-60,62,78-79H,6-12,21-26,30-32,37-39,76H2,1-5H3,(H2,77,90)(H,80,92)(H,81,89)(H,82,91)(H,83,93)(H,84,95)(H,85,98)(H,86,94)/t40-,41+,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]-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-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]-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-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 1434.72 g/mol, XLogP of 5.12, 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]-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-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 163759612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).