(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

C27H34F3N7O4S — CID 59367065

About (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (PubChem CID 59367065) has the molecular formula C27H34F3N7O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
• PubChem CID: 59367065
• Molecular Formula: C27H34F3N7O4S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.23
• IUPAC Name: (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
• SMILES: NCCN(CCN)S(=O)(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C27H34F3N7O4S/c28-27(29,30)20-7-5-18(6-8-20)15-24(26(39)35-21-16-19-3-1-2-4-23(19)34-17-21)36-25(38)22(33)9-14-42(40,41)37(12-10-31)13-11-32/h1-8,16-17,22,24H,9-15,31-33H2,(H,35,39)(H,36,38)/t22-,24+/m0/s1
• InChIKey: XENOKWAKUVEEFC-LADGPHEKSA-N
• XLogP: 1.19
• TPSA: 186.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?

The IUPAC name of (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (CID 59367065) is (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?

The canonical SMILES for (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is NCCN(CCN)S(=O)(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?

The InChIKey is XENOKWAKUVEEFC-LADGPHEKSA-N. The full InChI is InChI=1S/C27H34F3N7O4S/c28-27(29,30)20-7-5-18(6-8-20)15-24(26(39)35-21-16-19-3-1-2-4-23(19)34-17-21)36-25(38)22(33)9-14-42(40,41)37(12-10-31)13-11-32/h1-8,16-17,22,24H,9-15,31-33H2,(H,35,39)(H,36,38)/t22-,24+/m0/s1.

What are the key properties of (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?

(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide has a molecular weight of 609.68 g/mol, XLogP of 1.19, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is sourced from PubChem (CID 59367065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).