N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide

C24H30ClN5O3S — CID 148514767

About N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide

N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide (PubChem CID 148514767) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
• PubChem CID: 148514767
• Molecular Formula: C24H30ClN5O3S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
• SMILES: C=C(C#N)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCC)[C@@H](C)CC
• InChI: InChI=1S/C24H30ClN5O3S/c1-5-7-21(31)28-18(11-22-29-17-9-8-16(25)10-20(17)34-22)24(33)30-19(14(3)6-2)13-27-23(32)15(4)12-26/h8-10,14,18-19H,4-7,11,13H2,1-3H3,(H,27,32)(H,28,31)(H,30,33)/t14-,18-,19+/m0/s1
• InChIKey: MNFHIVQZADMRBX-ZOCIIQOWSA-N
• XLogP: 3.50
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide?

The IUPAC name of N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide (CID 148514767) is N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide?

The canonical SMILES for N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCC)[C@@H](C)CC.

What is the InChIKey of N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide?

The InChIKey is MNFHIVQZADMRBX-ZOCIIQOWSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-5-7-21(31)28-18(11-22-29-17-9-8-16(25)10-20(17)34-22)24(33)30-19(14(3)6-2)13-27-23(32)15(4)12-26/h8-10,14,18-19H,4-7,11,13H2,1-3H3,(H,27,32)(H,28,31)(H,30,33)/t14-,18-,19+/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide?

N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide has a molecular weight of 504.06 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 148514767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).