(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate

C184H263N21O31 — CID 172947338

IUPAC(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESCC/C(CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)=N\OCc1ccccc1.CC=CCCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)CC.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)OC)C(C)CC.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CC2)CC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H57N5O6.C36H54N4O7.C36H50N4O6.C35H52N4O7.C35H50N4O5/c1-5-29(3)39-42(51)46-24-16-15-23-37(46)38(48)26-31(19-11-8-12-20-33(6-2)45-53-28-30-17-9-7-10-18-30)40(49)43-35(41(50)44-39)25-32-27-47(52-4)36-22-14-13-21-34(32)36;1-6-24(3)33(36(45)46-4)39-35(44)30(21-26-23-40(47-5)31-19-12-11-17-28(26)31)38-34(43)25(15-9-8-10-16-27(41)7-2)22-32(42)29-18-13-14-20-37-29;1-4-23(2)33-36(45)39-19-11-10-15-30(39)32(42)21-25(12-6-5-7-16-31(41)24-17-18-24)34(43)37-28(35(44)38-33)20-26-22-40(46-3)29-14-9-8-13-27(26)29;1-5-23(3)32(35(44)45)38-34(43)29(20-25-22-39(46-4)30-18-11-10-16-27(25)30)37-33(42)24(14-8-7-9-15-26(40)6-2)21-31(41)28-17-12-13-19-36-28;1-5-7-8-9-10-11-16-25-22-31(40)30-19-14-15-20-38(30)35(43)32(24(3)6-2)37-34(42)28(36-33(25)41)21-26-23-39(44-4)29-18-13-12-17-27(26)29/h7,9-10,13-14,17-18,21-22,27,29,31,35,37,39H,5-6,8,11-12,15-16,19-20,23-26,28H2,1-4H3,(H,43,49)(H,44,50);11-12,17,19,23-25,29-30,33,37H,6-10,13-16,18,20-22H2,1-5H3,(H,38,43)(H,39,44);8-9,13-14,22-25,28,30,33H,4-7,10-12,15-21H2,1-3H3,(H,37,43)(H,38,44);10-11,16,18,22-24,28-29,32,36H,5-9,12-15,17,19-21H2,1-4H3,(H,37,42)(H,38,43)(H,44,45);5,7,12-13,17-18,23-25,28,30,32H,6,8-11,14-16,19-22H2,1-4H3,(H,36,41)(H,37,42)/b45-33+;;;;/t29?,31-,35+,37-,39+;24?,25-,29-,30+,33+;23?,25-,28+,30-,33+;23?,24-,28-,29+,32+;24?,25-,28+,30-,32+/m11111/s1
InChIKeyYERXWDCLRKBCDE-QRBXCUDKSA-N
MW3265.24 g/mol
LogP23.14
Rot. Bonds78

About (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate

(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate (PubChem CID 172947338) has the molecular formula C184H263N21O31 and a molecular weight of 3265.24 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate
PubChem CID172947338
Molecular FormulaC184H263N21O31
Molecular Weight3265.24 g/mol
Exact Mass3262.96
IUPAC Name(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESCC/C(CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)=N\OCc1ccccc1.CC=CCCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)CC.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)OC)C(C)CC.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CC2)CC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H57N5O6.C36H54N4O7.C36H50N4O6.C35H52N4O7.C35H50N4O5/c1-5-29(3)39-42(51)46-24-16-15-23-37(46)38(48)26-31(19-11-8-12-20-33(6-2)45-53-28-30-17-9-7-10-18-30)40(49)43-35(41(50)44-39)25-32-27-47(52-4)36-22-14-13-21-34(32)36;1-6-24(3)33(36(45)46-4)39-35(44)30(21-26-23-40(47-5)31-19-12-11-17-28(26)31)38-34(43)25(15-9-8-10-16-27(41)7-2)22-32(42)29-18-13-14-20-37-29;1-4-23(2)33-36(45)39-19-11-10-15-30(39)32(42)21-25(12-6-5-7-16-31(41)24-17-18-24)34(43)37-28(35(44)38-33)20-26-22-40(46-3)29-14-9-8-13-27(26)29;1-5-23(3)32(35(44)45)38-34(43)29(20-25-22-39(46-4)30-18-11-10-16-27(25)30)37-33(42)24(14-8-7-9-15-26(40)6-2)21-31(41)28-17-12-13-19-36-28;1-5-7-8-9-10-11-16-25-22-31(40)30-19-14-15-20-38(30)35(43)32(24(3)6-2)37-34(42)28(36-33(25)41)21-26-23-39(44-4)29-18-13-12-17-27(26)29/h7,9-10,13-14,17-18,21-22,27,29,31,35,37,39H,5-6,8,11-12,15-16,19-20,23-26,28H2,1-4H3,(H,43,49)(H,44,50);11-12,17,19,23-25,29-30,33,37H,6-10,13-16,18,20-22H2,1-5H3,(H,38,43)(H,39,44);8-9,13-14,22-25,28,30,33H,4-7,10-12,15-21H2,1-3H3,(H,37,43)(H,38,44);10-11,16,18,22-24,28-29,32,36H,5-9,12-15,17,19-21H2,1-4H3,(H,37,42)(H,38,43)(H,44,45);5,7,12-13,17-18,23-25,28,30,32H,6,8-11,14-16,19-22H2,1-4H3,(H,36,41)(H,37,42)/b45-33+;;;;/t29?,31-,35+,37-,39+;24?,25-,29-,30+,33+;23?,25-,28+,30-,33+;23?,24-,28-,29+,32+;24?,25-,28+,30-,32+/m11111/s1
InChIKeyYERXWDCLRKBCDE-QRBXCUDKSA-N
XLogP23.14
TPSA668.54 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds78
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003265.24
LogP ≤ 523.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

(3S,6R,9R,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 164619879
(3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 157192230
(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10995831
(3S,6S,9R,12R)-3-butan-2-yl-9-[(6S)-6-hydroxyoctyl]-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-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-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 160860400
(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 157257362
methyl 6-[(3S,6S,9S)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
CID 59061149
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-[(1-methoxyindol-3-yl)methyl]-6-(6-oxooctyl)-5,8-bis(sulfanylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,11-dione
CID 102015419
(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(Z)-6-trimethylsilyloxyoct-6-enyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061060
(3S,6S,9S,12R)-3-butan-2-yl-6-[[1-(hydroxymethyl)indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061125
(3S,6S,9S,12R)-3-butan-2-yl-9-(6,7-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(5,6-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158844826
(3S,6S,9S,12R)-3-butan-2-yl-9-[(6S)-6-hydroxyoctyl]-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158361099
4-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butanal
CID 101068980

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate?
The IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate (CID 172947338) is (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate?
The canonical SMILES for (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate is CC/C(CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)=N\OCc1ccccc1.CC=CCCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)CC.CCC(=O)CCCCC[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)OC)C(C)CC.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CC2)CC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate?
The InChIKey is YERXWDCLRKBCDE-QRBXCUDKSA-N. The full InChI is InChI=1S/C42H57N5O6.C36H54N4O7.C36H50N4O6.C35H52N4O7.C35H50N4O5/c1-5-29(3)39-42(51)46-24-16-15-23-37(46)38(48)26-31(19-11-8-12-20-33(6-2)45-53-28-30-17-9-7-10-18-30)40(49)43-35(41(50)44-39)25-32-27-47(52-4)36-22-14-13-21-34(32)36;1-6-24(3)33(36(45)46-4)39-35(44)30(21-26-23-40(47-5)31-19-12-11-17-28(26)31)38-34(43)25(15-9-8-10-16-27(41)7-2)22-32(42)29-18-13-14-20-37-29;1-4-23(2)33-36(45)39-19-11-10-15-30(39)32(42)21-25(12-6-5-7-16-31(41)24-17-18-24)34(43)37-28(35(44)38-33)20-26-22-40(46-3)29-14-9-8-13-27(26)29;1-5-23(3)32(35(44)45)38-34(43)29(20-25-22-39(46-4)30-18-11-10-16-27(25)30)37-33(42)24(14-8-7-9-15-26(40)6-2)21-31(41)28-17-12-13-19-36-28;1-5-7-8-9-10-11-16-25-22-31(40)30-19-14-15-20-38(30)35(43)32(24(3)6-2)37-34(42)28(36-33(25)41)21-26-23-39(44-4)29-18-13-12-17-27(26)29/h7,9-10,13-14,17-18,21-22,27,29,31,35,37,39H,5-6,8,11-12,15-16,19-20,23-26,28H2,1-4H3,(H,43,49)(H,44,50);11-12,17,19,23-25,29-30,33,37H,6-10,13-16,18,20-22H2,1-5H3,(H,38,43)(H,39,44);8-9,13-14,22-25,28,30,33H,4-7,10-12,15-21H2,1-3H3,(H,37,43)(H,38,44);10-11,16,18,22-24,28-29,32,36H,5-9,12-15,17,19-21H2,1-4H3,(H,37,42)(H,38,43)(H,44,45);5,7,12-13,17-18,23-25,28,30,32H,6,8-11,14-16,19-22H2,1-4H3,(H,36,41)(H,37,42)/b45-33+;;;;/t29?,31-,35+,37-,39+;24?,25-,29-,30+,33+;23?,25-,28+,30-,33+;23?,24-,28-,29+,32+;24?,25-,28+,30-,32+/m11111/s1.
What are the key properties of (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate?
(3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate has a molecular weight of 3265.24 g/mol, XLogP of 23.14, 78 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12R)-3-butan-2-yl-9-(6-cyclopropyl-6-oxohexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-oct-6-enyl-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(6E)-6-phenylmethoxyiminooctyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid;methyl (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2R)-8-oxo-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]decanoyl]amino]propanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 172947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).