(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

C26H30F3N7O3 — CID 59366902

About (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 59366902) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• PubChem CID: 59366902
• Molecular Formula: C26H30F3N7O3
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• SMILES: NCC(CN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C26H30F3N7O3/c27-26(28,29)17-7-5-15(6-8-17)9-22(36-24(38)20(32)11-23(37)34-19(12-30)13-31)25(39)35-18-10-16-3-1-2-4-21(16)33-14-18/h1-8,10,14,19-20,22H,9,11-13,30-32H2,(H,34,37)(H,35,39)(H,36,38)/t20-,22-/m0/s1
• InChIKey: GSKXDZSQOUILKN-UNMCSNQZSA-N
• XLogP: 1.04
• TPSA: 178.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 59366902) is (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCC(CN)NC(=O)C[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-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The InChIKey is GSKXDZSQOUILKN-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c27-26(28,29)17-7-5-15(6-8-17)9-22(36-24(38)20(32)11-23(37)34-19(12-30)13-31)25(39)35-18-10-16-3-1-2-4-21(16)33-14-18/h1-8,10,14,19-20,22H,9,11-13,30-32H2,(H,34,37)(H,35,39)(H,36,38)/t20-,22-/m0/s1.

What are the key properties of (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 545.57 g/mol, XLogP of 1.04, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 59366902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).