(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C54H66Cl2N4O7S3 — CID 157199823

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC#CS(=O)(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1
InChIInChI=1S/C28H38N2O4S2.C26H28Cl2N2O3S/c1-5-23(31)16-22(18-27-29-25-13-12-21(19(3)4)17-26(25)35-27)28(32)30-24(14-15-36(33,34)6-2)20-10-8-7-9-11-20;1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h2,12-13,17,19-20,22,24H,5,7-11,14-16,18H2,1,3-4H3,(H,30,32);3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t22-,24+;18-,20+/m00/s1
InChIKeyAQRCURTTYMINRA-LVRQSOGWSA-N
MW1050.25 g/mol
LogP11.20
Rot. Bonds25

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 157199823) has the molecular formula C54H66Cl2N4O7S3 and a molecular weight of 1050.25 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID157199823
Molecular FormulaC54H66Cl2N4O7S3
Molecular Weight1050.25 g/mol
Exact Mass1048.35
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC#CS(=O)(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1
InChIInChI=1S/C28H38N2O4S2.C26H28Cl2N2O3S/c1-5-23(31)16-22(18-27-29-25-13-12-21(19(3)4)17-26(25)35-27)28(32)30-24(14-15-36(33,34)6-2)20-10-8-7-9-11-20;1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h2,12-13,17,19-20,22,24H,5,7-11,14-16,18H2,1,3-4H3,(H,30,32);3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t22-,24+;18-,20+/m00/s1
InChIKeyAQRCURTTYMINRA-LVRQSOGWSA-N
XLogP11.20
TPSA169.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.25
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 157199823) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C#CS(=O)(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is AQRCURTTYMINRA-LVRQSOGWSA-N. The full InChI is InChI=1S/C28H38N2O4S2.C26H28Cl2N2O3S/c1-5-23(31)16-22(18-27-29-25-13-12-21(19(3)4)17-26(25)35-27)28(32)30-24(14-15-36(33,34)6-2)20-10-8-7-9-11-20;1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h2,12-13,17,19-20,22,24H,5,7-11,14-16,18H2,1,3-4H3,(H,30,32);3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t22-,24+;18-,20+/m00/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 1050.25 g/mol, XLogP of 11.20, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-3-ethynylsulfonylpropyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 157199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).