N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide

C29H35N3O8S2 — CID 160770613

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide (PubChem CID 160770613) has the molecular formula C29H35N3O8S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
• PubChem CID: 160770613
• Molecular Formula: C29H35N3O8S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.19
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
• SMILES: O=C(CNC(=O)C(c1nc2ccc(-c3ccc(C(=O)CCCCO)c(CO)c3)cc2s1)S(=O)(=O)CCCO)NC1CC1
• InChI: InChI=1S/C29H35N3O8S2/c33-11-2-1-4-24(36)22-9-5-18(14-20(22)17-35)19-6-10-23-25(15-19)41-29(32-23)27(42(39,40)13-3-12-34)28(38)30-16-26(37)31-21-7-8-21/h5-6,9-10,14-15,21,27,33-35H,1-4,7-8,11-13,16-17H2,(H,30,38)(H,31,37)
• InChIKey: RZGOQESNOSIDGK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 182.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide (CID 160770613) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide is O=C(CNC(=O)C(c1nc2ccc(-c3ccc(C(=O)CCCCO)c(CO)c3)cc2s1)S(=O)(=O)CCCO)NC1CC1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The InChIKey is RZGOQESNOSIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8S2/c33-11-2-1-4-24(36)22-9-5-18(14-20(22)17-35)19-6-10-23-25(15-19)41-29(32-23)27(42(39,40)13-3-12-34)28(38)30-16-26(37)31-21-7-8-21/h5-6,9-10,14-15,21,27,33-35H,1-4,7-8,11-13,16-17H2,(H,30,38)(H,31,37).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide has a molecular weight of 617.75 g/mol, XLogP of 2.03, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide is sourced from PubChem (CID 160770613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).