(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C107H143N9O12S4 — CID 157484842

IUPAC(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
SMILESC=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1
InChIInChI=1S/C28H38N2O3S.C27H36N2O3S.C26H35N3O3S.C26H34N2O3S/c1-4-9-23(32)17-21(18-27-29-25-14-12-19(5-2)16-26(25)34-27)28(33)30-24(15-13-22(31)6-3)20-10-7-8-11-20;1-4-18-11-13-24-25(15-18)33-26(28-24)17-20(16-22(31)6-3)27(32)29-23(14-12-21(30)5-2)19-9-7-8-10-19;1-4-17-10-12-22-23(14-17)33-25(28-22)16-19(15-24(31)27-3)26(32)29-21(13-11-20(30)5-2)18-8-6-7-9-18;1-4-18-10-12-23-24(15-18)32-25(27-23)16-20(14-17(3)29)26(31)28-22(13-11-21(30)5-2)19-8-6-7-9-19/h6,12,14,16,20-21,24H,3-5,7-11,13,15,17-18H2,1-2H3,(H,30,33);5,11,13,15,19-20,23H,2,4,6-10,12,14,16-17H2,1,3H3,(H,29,32);5,10,12,14,18-19,21H,2,4,6-9,11,13,15-16H2,1,3H3,(H,27,31)(H,29,32);5,10,12,15,19-20,22H,2,4,6-9,11,13-14,16H2,1,3H3,(H,28,31)/t21-,24+;20-,23+;19-,21+;20-,22+/m0000/s1
InChIKeyBWOXLGMUZSHKJN-QNQVOEPOSA-N
MW1875.64 g/mol
LogP21.15
Rot. Bonds51

About (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 157484842) has the molecular formula C107H143N9O12S4 and a molecular weight of 1875.64 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
PubChem CID157484842
Molecular FormulaC107H143N9O12S4
Molecular Weight1875.64 g/mol
Exact Mass1873.97
IUPAC Name(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
SMILESC=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1
InChIInChI=1S/C28H38N2O3S.C27H36N2O3S.C26H35N3O3S.C26H34N2O3S/c1-4-9-23(32)17-21(18-27-29-25-14-12-19(5-2)16-26(25)34-27)28(33)30-24(15-13-22(31)6-3)20-10-7-8-11-20;1-4-18-11-13-24-25(15-18)33-26(28-24)17-20(16-22(31)6-3)27(32)29-23(14-12-21(30)5-2)19-9-7-8-10-19;1-4-17-10-12-22-23(14-17)33-25(28-22)16-19(15-24(31)27-3)26(32)29-21(13-11-20(30)5-2)18-8-6-7-9-18;1-4-18-10-12-23-24(15-18)32-25(27-23)16-20(14-17(3)29)26(31)28-22(13-11-21(30)5-2)19-8-6-7-9-19/h6,12,14,16,20-21,24H,3-5,7-11,13,15,17-18H2,1-2H3,(H,30,33);5,11,13,15,19-20,23H,2,4,6-10,12,14,16-17H2,1,3H3,(H,29,32);5,10,12,14,18-19,21H,2,4,6-9,11,13,15-16H2,1,3H3,(H,27,31)(H,29,32);5,10,12,15,19-20,22H,2,4,6-9,11,13-14,16H2,1,3H3,(H,28,31)/t21-,24+;20-,23+;19-,21+;20-,22+/m0000/s1
InChIKeyBWOXLGMUZSHKJN-QNQVOEPOSA-N
XLogP21.15
TPSA316.55 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds51
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.64
LogP ≤ 521.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 157484842) is (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1.
What is the InChIKey of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The InChIKey is BWOXLGMUZSHKJN-QNQVOEPOSA-N. The full InChI is InChI=1S/C28H38N2O3S.C27H36N2O3S.C26H35N3O3S.C26H34N2O3S/c1-4-9-23(32)17-21(18-27-29-25-14-12-19(5-2)16-26(25)34-27)28(33)30-24(15-13-22(31)6-3)20-10-7-8-11-20;1-4-18-11-13-24-25(15-18)33-26(28-24)17-20(16-22(31)6-3)27(32)29-23(14-12-21(30)5-2)19-9-7-8-10-19;1-4-17-10-12-22-23(14-17)33-25(28-22)16-19(15-24(31)27-3)26(32)29-21(13-11-20(30)5-2)18-8-6-7-9-18;1-4-18-10-12-23-24(15-18)32-25(27-23)16-20(14-17(3)29)26(31)28-22(13-11-21(30)5-2)19-8-6-7-9-19/h6,12,14,16,20-21,24H,3-5,7-11,13,15,17-18H2,1-2H3,(H,30,33);5,11,13,15,19-20,23H,2,4,6-10,12,14,16-17H2,1,3H3,(H,29,32);5,10,12,14,18-19,21H,2,4,6-9,11,13,15-16H2,1,3H3,(H,27,31)(H,29,32);5,10,12,15,19-20,22H,2,4,6-9,11,13-14,16H2,1,3H3,(H,28,31)/t21-,24+;20-,23+;19-,21+;20-,22+/m0000/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 1875.64 g/mol, XLogP of 21.15, 51 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 157484842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).