N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide

C29H40ClN5O5S2 — CID 142455039

About N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide (PubChem CID 142455039) has the molecular formula C29H40ClN5O5S2 and a molecular weight of 638.26 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide
• PubChem CID: 142455039
• Molecular Formula: C29H40ClN5O5S2
• Molecular Weight: 638.26 g/mol
• Exact Mass: 637.22
• IUPAC Name: N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide
• SMILES: C=C(CN1CCS(=O)(=O)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCCC1
• InChI: InChI=1S/C29H40ClN5O5S2/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)41-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-42(39,40)14-12-35/h9-10,15,20,23-24H,2-8,11-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1
• InChIKey: NMFHMBNRSJRROU-BJKOFHAPSA-N
• XLogP: 2.85
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.26
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide?

The IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide (CID 142455039) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide is C=C(CN1CCS(=O)(=O)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCCC1.

What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide?

The InChIKey is NMFHMBNRSJRROU-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H40ClN5O5S2/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)41-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-42(39,40)14-12-35/h9-10,15,20,23-24H,2-8,11-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1.

What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide?

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide has a molecular weight of 638.26 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 142455039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).