[[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

C25H35N7O6S — CID 87741047

About [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

[[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87741047) has the molecular formula C25H35N7O6S and a molecular weight of 561.67 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

• Compound Name: [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
• PubChem CID: 87741047
• Molecular Formula: C25H35N7O6S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.24
• IUPAC Name: [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(CN2CCC[C@H](C(=O)N(C)C)C2)s1
• InChI: InChI=1S/C25H35N7O6S/c1-15(33)26-23-28-19(20(39-23)14-32-12-4-5-17(13-32)21(34)31(2)3)11-8-16-6-9-18(10-7-16)27-22(29-24(35)36)30-25(37)38/h6-7,9-10,17,22,27,29-30H,4-5,8,11-14H2,1-3H3,(H,35,36)(H,37,38)(H,26,28,33)/t17-/m0/s1
• InChIKey: DZOVAQLNJXHHLF-KRWDZBQOSA-N
• XLogP: 2.42
• TPSA: 176.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The IUPAC name of [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (CID 87741047) is [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.

What is the SMILES notation for [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The canonical SMILES for [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(CN2CCC[C@H](C(=O)N(C)C)C2)s1.

What is the InChIKey of [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The InChIKey is DZOVAQLNJXHHLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H35N7O6S/c1-15(33)26-23-28-19(20(39-23)14-32-12-4-5-17(13-32)21(34)31(2)3)11-8-16-6-9-18(10-7-16)27-22(29-24(35)36)30-25(37)38/h6-7,9-10,17,22,27,29-30H,4-5,8,11-14H2,1-3H3,(H,35,36)(H,37,38)(H,26,28,33)/t17-/m0/s1.

What are the key properties of [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

[[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 561.67 g/mol, XLogP of 2.42, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87741047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).