propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride

C28H42ClN5O6S — CID 139827704

About propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride

propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride (PubChem CID 139827704) has the molecular formula C28H42ClN5O6S and a molecular weight of 612.19 g/mol. Its IUPAC name is propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride
• PubChem CID: 139827704
• Molecular Formula: C28H42ClN5O6S
• Molecular Weight: 612.19 g/mol
• Exact Mass: 611.25
• IUPAC Name: propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride
• SMILES: CC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CSCN1C(=O)[C@@H](NC(=O)N1CCN(C)CC1)C(C)C.Cl
• InChI: InChI=1S/C28H41N5O6S.ClH/c1-18(2)23(30-28(38)32-13-11-31(5)12-14-32)26(36)33-17-40-16-22(33)29-25(35)21(15-20-9-7-6-8-10-20)24(34)27(37)39-19(3)4;/h6-10,18-19,21-23H,11-17H2,1-5H3,(H,29,35)(H,30,38);1H/t21-,22+,23-;/m0./s1
• InChIKey: DAZBVHRKAALWBE-SNXUGILLSA-N
• XLogP: 1.74
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.19
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride?

The IUPAC name of propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride (CID 139827704) is propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride.

What is the SMILES notation for propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride?

The canonical SMILES for propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride is CC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CSCN1C(=O)[C@@H](NC(=O)N1CCN(C)CC1)C(C)C.Cl.

What is the InChIKey of propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride?

The InChIKey is DAZBVHRKAALWBE-SNXUGILLSA-N. The full InChI is InChI=1S/C28H41N5O6S.ClH/c1-18(2)23(30-28(38)32-13-11-31(5)12-14-32)26(36)33-17-40-16-22(33)29-25(35)21(15-20-9-7-6-8-10-20)24(34)27(37)39-19(3)4;/h6-10,18-19,21-23H,11-17H2,1-5H3,(H,29,35)(H,30,38);1H/t21-,22+,23-;/m0./s1.

What are the key properties of propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride?

propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride has a molecular weight of 612.19 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride is sourced from PubChem (CID 139827704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).