1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride

C25H32Cl2N6O6S — CID 174727016

About 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride

1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride (PubChem CID 174727016) has the molecular formula C25H32Cl2N6O6S and a molecular weight of 615.54 g/mol. Its IUPAC name is 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride
• PubChem CID: 174727016
• Molecular Formula: C25H32Cl2N6O6S
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.15
• IUPAC Name: 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride
• SMILES: CC(C)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)C(c1cc(Cl)ccc1N)N(N=O)C(N)=O.Cl
• InChI: InChI=1S/C25H31ClN6O6S.ClH/c1-15(2)13-20(29-39(37,38)17-7-4-3-5-8-17)24(34)31-12-6-9-21(31)23(33)22(32(30-36)25(28)35)18-14-16(26)10-11-19(18)27;/h3-5,7-8,10-11,14-15,20-22,29H,6,9,12-13,27H2,1-2H3,(H2,28,35);1H/t20-,21+,22?;/m1./s1
• InChIKey: QUTCONGTYLUGGP-KOFLVCDRSA-N
• XLogP: 3.40
• TPSA: 185.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride?

The IUPAC name of 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride (CID 174727016) is 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride.

What is the SMILES notation for 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride?

The canonical SMILES for 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride is CC(C)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)C(c1cc(Cl)ccc1N)N(N=O)C(N)=O.Cl.

What is the InChIKey of 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride?

The InChIKey is QUTCONGTYLUGGP-KOFLVCDRSA-N. The full InChI is InChI=1S/C25H31ClN6O6S.ClH/c1-15(2)13-20(29-39(37,38)17-7-4-3-5-8-17)24(34)31-12-6-9-21(31)23(33)22(32(30-36)25(28)35)18-14-16(26)10-11-19(18)27;/h3-5,7-8,10-11,14-15,20-22,29H,6,9,12-13,27H2,1-2H3,(H2,28,35);1H/t20-,21+,22?;/m1./s1.

What are the key properties of 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride?

1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride has a molecular weight of 615.54 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride is sourced from PubChem (CID 174727016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).