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

C127H187N13O12S4 — CID 157373803

IUPAC(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1
InChIInChI=1S/C33H49N3O3S.C32H47N3O3S.C31H46N4O3S.C31H45N3O3S/c1-6-12-27(37)20-26(21-32-34-29-16-15-24(7-2)19-31(29)40-32)33(39)35-28(25-13-10-11-14-25)17-18-30(38)23(5)22-36(8-3)9-4;1-6-23-14-15-28-30(18-23)39-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-12-10-11-13-24)16-17-29(37)22(5)21-35(8-3)9-4;1-6-22-13-14-26-28(17-22)39-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-11-9-10-12-23)15-16-27(36)21(4)20-35(7-2)8-3;1-6-23-13-14-27-29(18-23)38-30(32-27)19-25(17-22(5)35)31(37)33-26(24-11-9-10-12-24)15-16-28(36)21(4)20-34(7-2)8-3/h15-16,19,25-26,28H,5-14,17-18,20-22H2,1-4H3,(H,35,39);14-15,18,24-25,27H,5-13,16-17,19-21H2,1-4H3,(H,34,38);13-14,17,23-25H,4,6-12,15-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);13-14,18,24-26H,4,6-12,15-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1
InChIKeyBKBQXRYNLOBMMG-URQSMAKVSA-N
MW2216.24 g/mol
LogP24.00
Rot. Bonds67

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

(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 157373803) has the molecular formula C127H187N13O12S4 and a molecular weight of 2216.24 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
PubChem CID157373803
Molecular FormulaC127H187N13O12S4
Molecular Weight2216.24 g/mol
Exact Mass2214.33
IUPAC Name(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1
InChIInChI=1S/C33H49N3O3S.C32H47N3O3S.C31H46N4O3S.C31H45N3O3S/c1-6-12-27(37)20-26(21-32-34-29-16-15-24(7-2)19-31(29)40-32)33(39)35-28(25-13-10-11-14-25)17-18-30(38)23(5)22-36(8-3)9-4;1-6-23-14-15-28-30(18-23)39-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-12-10-11-13-24)16-17-29(37)22(5)21-35(8-3)9-4;1-6-22-13-14-26-28(17-22)39-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-11-9-10-12-23)15-16-27(36)21(4)20-35(7-2)8-3;1-6-23-13-14-27-29(18-23)38-30(32-27)19-25(17-22(5)35)31(37)33-26(24-11-9-10-12-24)15-16-28(36)21(4)20-34(7-2)8-3/h15-16,19,25-26,28H,5-14,17-18,20-22H2,1-4H3,(H,35,39);14-15,18,24-25,27H,5-13,16-17,19-21H2,1-4H3,(H,34,38);13-14,17,23-25H,4,6-12,15-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);13-14,18,24-26H,4,6-12,15-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1
InChIKeyBKBQXRYNLOBMMG-URQSMAKVSA-N
XLogP24.00
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds67
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.24
LogP ≤ 524.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-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-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 157373803) is (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-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-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.C=C(CN(CC)CC)C(=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-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
The InChIKey is BKBQXRYNLOBMMG-URQSMAKVSA-N. The full InChI is InChI=1S/C33H49N3O3S.C32H47N3O3S.C31H46N4O3S.C31H45N3O3S/c1-6-12-27(37)20-26(21-32-34-29-16-15-24(7-2)19-31(29)40-32)33(39)35-28(25-13-10-11-14-25)17-18-30(38)23(5)22-36(8-3)9-4;1-6-23-14-15-28-30(18-23)39-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-12-10-11-13-24)16-17-29(37)22(5)21-35(8-3)9-4;1-6-22-13-14-26-28(17-22)39-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-11-9-10-12-23)15-16-27(36)21(4)20-35(7-2)8-3;1-6-23-13-14-27-29(18-23)38-30(32-27)19-25(17-22(5)35)31(37)33-26(24-11-9-10-12-24)15-16-28(36)21(4)20-34(7-2)8-3/h15-16,19,25-26,28H,5-14,17-18,20-22H2,1-4H3,(H,35,39);14-15,18,24-25,27H,5-13,16-17,19-21H2,1-4H3,(H,34,38);13-14,17,23-25H,4,6-12,15-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);13-14,18,24-26H,4,6-12,15-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?
(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 2216.24 g/mol, XLogP of 24.00, 67 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclopentyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 157373803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).