(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

C34H49N3O3S — CID 158947008

About (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (PubChem CID 158947008) has the molecular formula C34H49N3O3S and a molecular weight of 579.85 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
• PubChem CID: 158947008
• Molecular Formula: C34H49N3O3S
• Molecular Weight: 579.85 g/mol
• Exact Mass: 579.35
• IUPAC Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1
• InChI: InChI=1S/C34H49N3O3S/c1-5-10-28(38)19-27(21-33-35-30-14-13-26(23(2)3)20-32(30)41-33)34(40)36-29(25-11-6-7-12-25)15-16-31(39)24(4)22-37-17-8-9-18-37/h13-14,20,23,25,27,29H,4-12,15-19,21-22H2,1-3H3,(H,36,40)/t27-,29+/m0/s1
• InChIKey: NLRVWRDVUGDFER-LMSSTIIKSA-N
• XLogP: 7.01
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.85
LogP ≤ 5	7.01
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-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (CID 158947008) is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The InChIKey is NLRVWRDVUGDFER-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H49N3O3S/c1-5-10-28(38)19-27(21-33-35-30-14-13-26(23(2)3)20-32(30)41-33)34(40)36-29(25-11-6-7-12-25)15-16-31(39)24(4)22-37-17-8-9-18-37/h13-14,20,23,25,27,29H,4-12,15-19,21-22H2,1-3H3,(H,36,40)/t27-,29+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide has a molecular weight of 579.85 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is sourced from PubChem (CID 158947008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).