N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide

C30H45N5O3S — CID 135350813

About N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (PubChem CID 135350813) has the molecular formula C30H45N5O3S and a molecular weight of 555.79 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
• PubChem CID: 135350813
• Molecular Formula: C30H45N5O3S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.32
• IUPAC Name: N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
• SMILES: C=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
• InChI: InChI=1S/C30H45N5O3S/c1-7-27(36)32-24(16-28-33-23-14-13-22(19(2)3)15-26(23)39-28)30(38)34-25(21-11-9-8-10-12-21)17-31-29(37)20(4)18-35(5)6/h13-15,19,21,24-25H,4,7-12,16-18H2,1-3,5-6H3,(H,31,37)(H,32,36)(H,34,38)/t24-,25+/m0/s1
• InChIKey: HNIUOJXOXQUOMN-LOSJGSFVSA-N
• XLogP: 4.16
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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 N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?

The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (CID 135350813) is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is C=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.

What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?

The InChIKey is HNIUOJXOXQUOMN-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H45N5O3S/c1-7-27(36)32-24(16-28-33-23-14-13-22(19(2)3)15-26(23)39-28)30(38)34-25(21-11-9-8-10-12-21)17-31-29(37)20(4)18-35(5)6/h13-15,19,21,24-25H,4,7-12,16-18H2,1-3,5-6H3,(H,31,37)(H,32,36)(H,34,38)/t24-,25+/m0/s1.

What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide has a molecular weight of 555.79 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is sourced from PubChem (CID 135350813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).