(2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

C23H31BrN6O4 — CID 170386968

About (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 170386968) has the molecular formula C23H31BrN6O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 170386968
• Molecular Formula: C23H31BrN6O4
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.16
• IUPAC Name: (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NN(C)c2ccc3ccc(Br)cc3n2)N1
• InChI: InChI=1S/C23H31BrN6O4/c1-13(2)20(31)22(33)25-14(3)23(34)30-11-5-6-17(27-30)21(32)28-29(4)19-10-8-15-7-9-16(24)12-18(15)26-19/h7-10,12-14,17,20,27,31H,5-6,11H2,1-4H3,(H,25,33)(H,28,32)/t14-,17-,20-/m0/s1
• InChIKey: BTNJYICUEPBJJI-VHFSOBRXSA-N
• XLogP: 1.48
• TPSA: 126.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (CID 170386968) is (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NN(C)c2ccc3ccc(Br)cc3n2)N1.

What is the InChIKey of (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is BTNJYICUEPBJJI-VHFSOBRXSA-N. The full InChI is InChI=1S/C23H31BrN6O4/c1-13(2)20(31)22(33)25-14(3)23(34)30-11-5-6-17(27-30)21(32)28-29(4)19-10-8-15-7-9-16(24)12-18(15)26-19/h7-10,12-14,17,20,27,31H,5-6,11H2,1-4H3,(H,25,33)(H,28,32)/t14-,17-,20-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 535.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 170386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).