(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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

C68H83F2N13O12S2 — CID 162672767

IUPAC(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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
SMILESC[C@@H](O)[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)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C68H83F2N13O12S2/c1-38(84)59-64(92)79-53(27-39-12-16-46(85)17-13-39)66(94)83-24-7-21-68(83,2)67(95)80-55(60(72)88)37-97-36-41-9-5-8-40(26-41)35-96-25-20-57(86)76-51(10-3-4-22-71)61(89)75-34-58(87)77-52(28-42-32-73-49-18-14-44(69)30-47(42)49)62(90)78-54(65(93)82-23-6-11-56(82)63(91)81-59)29-43-33-74-50-19-15-45(70)31-48(43)50/h5,8-9,12-19,26,30-33,38,51-56,59,73-74,84-85H,3-4,6-7,10-11,20-25,27-29,34-37,71H2,1-2H3,(H2,72,88)(H,75,89)(H,76,86)(H,77,87)(H,78,90)(H,79,92)(H,80,95)(H,81,91)/t38-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1
InChIKeySXUMLHZCSVRHKE-MWKZLACESA-N
MW1376.62 g/mol
LogP2.62
Rot. Bonds12

About (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 162672767) has the molecular formula C68H83F2N13O12S2 and a molecular weight of 1376.62 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 CID162672767
Molecular FormulaC68H83F2N13O12S2
Molecular Weight1376.62 g/mol
Exact Mass1375.57
IUPAC Name(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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
SMILESC[C@@H](O)[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)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C68H83F2N13O12S2/c1-38(84)59-64(92)79-53(27-39-12-16-46(85)17-13-39)66(94)83-24-7-21-68(83,2)67(95)80-55(60(72)88)37-97-36-41-9-5-8-40(26-41)35-96-25-20-57(86)76-51(10-3-4-22-71)61(89)75-34-58(87)77-52(28-42-32-73-49-18-14-44(69)30-47(42)49)62(90)78-54(65(93)82-23-6-11-56(82)63(91)81-59)29-43-33-74-50-19-15-45(70)31-48(43)50/h5,8-9,12-19,26,30-33,38,51-56,59,73-74,84-85H,3-4,6-7,10-11,20-25,27-29,34-37,71H2,1-2H3,(H2,72,88)(H,75,89)(H,76,86)(H,77,87)(H,78,90)(H,79,92)(H,80,95)(H,81,91)/t38-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1
InChIKeySXUMLHZCSVRHKE-MWKZLACESA-N
XLogP2.62
TPSA385.47 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.62
LogP ≤ 52.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 162672767) is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 C[C@@H](O)[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)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 SXUMLHZCSVRHKE-MWKZLACESA-N. The full InChI is InChI=1S/C68H83F2N13O12S2/c1-38(84)59-64(92)79-53(27-39-12-16-46(85)17-13-39)66(94)83-24-7-21-68(83,2)67(95)80-55(60(72)88)37-97-36-41-9-5-8-40(26-41)35-96-25-20-57(86)76-51(10-3-4-22-71)61(89)75-34-58(87)77-52(28-42-32-73-49-18-14-44(69)30-47(42)49)62(90)78-54(65(93)82-23-6-11-56(82)63(91)81-59)29-43-33-74-50-19-15-45(70)31-48(43)50/h5,8-9,12-19,26,30-33,38,51-56,59,73-74,84-85H,3-4,6-7,10-11,20-25,27-29,34-37,71H2,1-2H3,(H2,72,88)(H,75,89)(H,76,86)(H,77,87)(H,78,90)(H,79,92)(H,80,95)(H,81,91)/t38-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1.
What are the key properties of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 1376.62 g/mol, XLogP of 2.62, 12 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 162672767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).