(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C183H259N21O25 — CID 158012508

IUPAC(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@@H](Cc2cn(CCN)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(CC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O.CCCn1cc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)CC(=O)[C@H]3CCCCN3C(=O)[C@H](C(C)CC)NC2=O)c2ccccc21
InChIInChI=1S/C40H52N4O5.C37H54N4O5.C36H53N5O5.C36H52N4O5.C34H48N4O5/c1-4-26(3)36-40(49)44-23-15-14-22-34(44)35(46)24-28(18-10-7-11-19-29(45)5-2)38(47)42-33(39(48)43-36)25-31-30-20-12-13-21-32(30)41-37(31)27-16-8-6-9-17-27;1-5-20-40-24-27(29-17-11-12-18-31(29)40)22-30-36(45)39-34(25(4)6-2)37(46)41-21-14-13-19-32(41)33(43)23-26(35(44)38-30)15-9-8-10-16-28(42)7-3;1-4-24(3)33-36(46)41-19-12-11-17-31(41)32(43)22-25(13-7-6-8-14-27(42)5-2)34(44)38-29(35(45)39-33)21-26-23-40(20-18-37)30-16-10-9-15-28(26)30;1-5-24(4)33-36(45)40-20-14-13-19-31(40)32(42)22-25(15-9-8-10-16-27(41)6-2)34(43)37-29(35(44)38-33)21-26-23-39(7-3)30-18-12-11-17-28(26)30;1-4-22(3)31-34(43)38-18-12-11-17-29(38)30(40)20-23(13-7-6-8-14-25(39)5-2)32(41)36-28(33(42)37-31)19-24-21-35-27-16-10-9-15-26(24)27/h6,8-9,12-13,16-17,20-21,26,28,33-34,36,41H,4-5,7,10-11,14-15,18-19,22-25H2,1-3H3,(H,42,47)(H,43,48);11-12,17-18,24-26,30,32,34H,5-10,13-16,19-23H2,1-4H3,(H,38,44)(H,39,45);9-10,15-16,23-25,29,31,33H,4-8,11-14,17-22,37H2,1-3H3,(H,38,44)(H,39,45);11-12,17-18,23-25,29,31,33H,5-10,13-16,19-22H2,1-4H3,(H,37,43)(H,38,44);9-10,15-16,21-23,28-29,31,35H,4-8,11-14,17-20H2,1-3H3,(H,36,41)(H,37,42)/t26-,28-,33+,34-,36+;25?,26-,30-,32-,34+;24?,25-,29-,31-,33+;24?,25-,29+,31-,33+;22?,23-,28+,29-,31+/m11111/s1
InChIKeyFFBHWOVXMZCACE-VEPMKOCXSA-N
MW3153.21 g/mol
LogP25.60
Rot. Bonds61

About (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 158012508) has the molecular formula C183H259N21O25 and a molecular weight of 3153.21 g/mol. Its IUPAC name is (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID158012508
Molecular FormulaC183H259N21O25
Molecular Weight3153.21 g/mol
Exact Mass3150.96
IUPAC Name(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@@H](Cc2cn(CCN)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(CC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O.CCCn1cc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)CC(=O)[C@H]3CCCCN3C(=O)[C@H](C(C)CC)NC2=O)c2ccccc21
InChIInChI=1S/C40H52N4O5.C37H54N4O5.C36H53N5O5.C36H52N4O5.C34H48N4O5/c1-4-26(3)36-40(49)44-23-15-14-22-34(44)35(46)24-28(18-10-7-11-19-29(45)5-2)38(47)42-33(39(48)43-36)25-31-30-20-12-13-21-32(30)41-37(31)27-16-8-6-9-17-27;1-5-20-40-24-27(29-17-11-12-18-31(29)40)22-30-36(45)39-34(25(4)6-2)37(46)41-21-14-13-19-32(41)33(43)23-26(35(44)38-30)15-9-8-10-16-28(42)7-3;1-4-24(3)33-36(46)41-19-12-11-17-31(41)32(43)22-25(13-7-6-8-14-27(42)5-2)34(44)38-29(35(45)39-33)21-26-23-40(20-18-37)30-16-10-9-15-28(26)30;1-5-24(4)33-36(45)40-20-14-13-19-31(40)32(42)22-25(15-9-8-10-16-27(41)6-2)34(43)37-29(35(44)38-33)21-26-23-39(7-3)30-18-12-11-17-28(26)30;1-4-22(3)31-34(43)38-18-12-11-17-29(38)30(40)20-23(13-7-6-8-14-25(39)5-2)32(41)36-28(33(42)37-31)19-24-21-35-27-16-10-9-15-26(24)27/h6,8-9,12-13,16-17,20-21,26,28,33-34,36,41H,4-5,7,10-11,14-15,18-19,22-25H2,1-3H3,(H,42,47)(H,43,48);11-12,17-18,24-26,30,32,34H,5-10,13-16,19-23H2,1-4H3,(H,38,44)(H,39,45);9-10,15-16,23-25,29,31,33H,4-8,11-14,17-22,37H2,1-3H3,(H,38,44)(H,39,45);11-12,17-18,23-25,29,31,33H,5-10,13-16,19-22H2,1-4H3,(H,37,43)(H,38,44);9-10,15-16,21-23,28-29,31,35H,4-8,11-14,17-20H2,1-3H3,(H,36,41)(H,37,42)/t26-,28-,33+,34-,36+;25?,26-,30-,32-,34+;24?,25-,29-,31-,33+;24?,25-,29+,31-,33+;22?,23-,28+,29-,31+/m11111/s1
InChIKeyFFBHWOVXMZCACE-VEPMKOCXSA-N
XLogP25.60
TPSA635.64 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds61
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003153.21
LogP ≤ 525.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 158012508) is (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@@H](Cc2cn(CCN)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(CC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O.CCCn1cc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)CC(=O)[C@H]3CCCCN3C(=O)[C@H](C(C)CC)NC2=O)c2ccccc21.
What is the InChIKey of (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is FFBHWOVXMZCACE-VEPMKOCXSA-N. The full InChI is InChI=1S/C40H52N4O5.C37H54N4O5.C36H53N5O5.C36H52N4O5.C34H48N4O5/c1-4-26(3)36-40(49)44-23-15-14-22-34(44)35(46)24-28(18-10-7-11-19-29(45)5-2)38(47)42-33(39(48)43-36)25-31-30-20-12-13-21-32(30)41-37(31)27-16-8-6-9-17-27;1-5-20-40-24-27(29-17-11-12-18-31(29)40)22-30-36(45)39-34(25(4)6-2)37(46)41-21-14-13-19-32(41)33(43)23-26(35(44)38-30)15-9-8-10-16-28(42)7-3;1-4-24(3)33-36(46)41-19-12-11-17-31(41)32(43)22-25(13-7-6-8-14-27(42)5-2)34(44)38-29(35(45)39-33)21-26-23-40(20-18-37)30-16-10-9-15-28(26)30;1-5-24(4)33-36(45)40-20-14-13-19-31(40)32(42)22-25(15-9-8-10-16-27(41)6-2)34(43)37-29(35(44)38-33)21-26-23-39(7-3)30-18-12-11-17-28(26)30;1-4-22(3)31-34(43)38-18-12-11-17-29(38)30(40)20-23(13-7-6-8-14-25(39)5-2)32(41)36-28(33(42)37-31)19-24-21-35-27-16-10-9-15-26(24)27/h6,8-9,12-13,16-17,20-21,26,28,33-34,36,41H,4-5,7,10-11,14-15,18-19,22-25H2,1-3H3,(H,42,47)(H,43,48);11-12,17-18,24-26,30,32,34H,5-10,13-16,19-23H2,1-4H3,(H,38,44)(H,39,45);9-10,15-16,23-25,29,31,33H,4-8,11-14,17-22,37H2,1-3H3,(H,38,44)(H,39,45);11-12,17-18,23-25,29,31,33H,5-10,13-16,19-22H2,1-4H3,(H,37,43)(H,38,44);9-10,15-16,21-23,28-29,31,35H,4-8,11-14,17-20H2,1-3H3,(H,36,41)(H,37,42)/t26-,28-,33+,34-,36+;25?,26-,30-,32-,34+;24?,25-,29-,31-,33+;24?,25-,29+,31-,33+;22?,23-,28+,29-,31+/m11111/s1.
What are the key properties of (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 3153.21 g/mol, XLogP of 25.60, 61 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9R,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-ethylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 158012508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).