(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

C139H203N13O12S4 — CID 157141320

IUPAC(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
SMILESC=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O3S.C35H51N3O3S.C34H50N4O3S.C34H49N3O3S/c1-5-11-31(40)21-29(23-35-38-32-16-14-28(25(2)3)22-34(32)43-35)36(42)37-30(20-27-12-7-6-8-13-27)15-17-33(41)26(4)24-39-18-9-10-19-39;1-5-30(39)20-28(22-34-37-31-15-13-27(24(2)3)21-33(31)42-34)35(41)36-29(19-26-11-7-6-8-12-26)14-16-32(40)25(4)23-38-17-9-10-18-38;1-23(2)26-12-14-29-31(19-26)42-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-10-6-5-7-11-25)13-15-30(39)24(3)22-38-16-8-9-17-38;1-23(2)27-12-14-30-32(20-27)41-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-10-6-5-7-11-26)13-15-31(39)24(3)22-37-16-8-9-17-37/h14,16,22,25,27,29-30H,4-13,15,17-21,23-24H2,1-3H3,(H,37,42);13,15,21,24,26,28-29H,4-12,14,16-20,22-23H2,1-3H3,(H,36,41);12,14,19,23,25,27-28H,3,5-11,13,15-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);12,14,20,23,26,28-29H,3,5-11,13,15-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1
InChIKeyAKFLBCSJRXVLGE-AYUZCRAKSA-N
MW2376.50 g/mol
LogP28.38
Rot. Bonds63

About (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (PubChem CID 157141320) has the molecular formula C139H203N13O12S4 and a molecular weight of 2376.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
PubChem CID157141320
Molecular FormulaC139H203N13O12S4
Molecular Weight2376.50 g/mol
Exact Mass2374.46
IUPAC Name(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
SMILESC=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O3S.C35H51N3O3S.C34H50N4O3S.C34H49N3O3S/c1-5-11-31(40)21-29(23-35-38-32-16-14-28(25(2)3)22-34(32)43-35)36(42)37-30(20-27-12-7-6-8-13-27)15-17-33(41)26(4)24-39-18-9-10-19-39;1-5-30(39)20-28(22-34-37-31-15-13-27(24(2)3)21-33(31)42-34)35(41)36-29(19-26-11-7-6-8-12-26)14-16-32(40)25(4)23-38-17-9-10-18-38;1-23(2)26-12-14-29-31(19-26)42-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-10-6-5-7-11-25)13-15-30(39)24(3)22-38-16-8-9-17-38;1-23(2)27-12-14-30-32(20-27)41-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-10-6-5-7-11-26)13-15-31(39)24(3)22-37-16-8-9-17-37/h14,16,22,25,27,29-30H,4-13,15,17-21,23-24H2,1-3H3,(H,37,42);13,15,21,24,26,28-29H,4-12,14,16-20,22-23H2,1-3H3,(H,36,41);12,14,19,23,25,27-28H,3,5-11,13,15-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);12,14,20,23,26,28-29H,3,5-11,13,15-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1
InChIKeyAKFLBCSJRXVLGE-AYUZCRAKSA-N
XLogP28.38
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds63
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002376.50
LogP ≤ 528.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide with MolForge

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Related Compounds

N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158252984
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentanecarboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158287120
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158754198
3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158754199
4-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158829742
3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide
CID 21020957
N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]dodecanamide
CID 21020999
N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]decanamide
CID 21021000
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632668
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56643647
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038951
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58566213

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?
The IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (CID 157141320) is (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?
The canonical SMILES for (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?
The InChIKey is AKFLBCSJRXVLGE-AYUZCRAKSA-N. The full InChI is InChI=1S/C36H53N3O3S.C35H51N3O3S.C34H50N4O3S.C34H49N3O3S/c1-5-11-31(40)21-29(23-35-38-32-16-14-28(25(2)3)22-34(32)43-35)36(42)37-30(20-27-12-7-6-8-13-27)15-17-33(41)26(4)24-39-18-9-10-19-39;1-5-30(39)20-28(22-34-37-31-15-13-27(24(2)3)21-33(31)42-34)35(41)36-29(19-26-11-7-6-8-12-26)14-16-32(40)25(4)23-38-17-9-10-18-38;1-23(2)26-12-14-29-31(19-26)42-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-10-6-5-7-11-25)13-15-30(39)24(3)22-38-16-8-9-17-38;1-23(2)27-12-14-30-32(20-27)41-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-10-6-5-7-11-26)13-15-31(39)24(3)22-37-16-8-9-17-37/h14,16,22,25,27,29-30H,4-13,15,17-21,23-24H2,1-3H3,(H,37,42);13,15,21,24,26,28-29H,4-12,14,16-20,22-23H2,1-3H3,(H,36,41);12,14,19,23,25,27-28H,3,5-11,13,15-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);12,14,20,23,26,28-29H,3,5-11,13,15-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1.
What are the key properties of (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?
(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide has a molecular weight of 2376.50 g/mol, XLogP of 28.38, 63 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is sourced from PubChem (CID 157141320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).