(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

C35H51N3O3S — CID 157141323

About (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]hexanamide (PubChem CID 157141323) has the molecular formula C35H51N3O3S and a molecular weight of 593.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157141323
• Molecular Formula: C35H51N3O3S
• Molecular Weight: 593.88 g/mol
• Exact Mass: 593.37
• IUPAC Name: (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
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1
• InChI: InChI=1S/C35H51N3O3S/c1-5-30(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/h13,15,21,24,26,28-29H,4-12,14,16-20,22-23H2,1-3H3,(H,36,41)/t28-,29+/m0/s1
• InChIKey: TVDMISUELFSRSR-URLMMPGGSA-N
• XLogP: 7.40
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.88
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The IUPAC name of (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 (CID 157141323) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(CN1CCCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)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]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is TVDMISUELFSRSR-URLMMPGGSA-N. The full InChI is InChI=1S/C35H51N3O3S/c1-5-30(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/h13,15,21,24,26,28-29H,4-12,14,16-20,22-23H2,1-3H3,(H,36,41)/t28-,29+/m0/s1.

What are the key properties of (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]hexanamide has a molecular weight of 593.88 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 157141323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).