(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C28H34BrN5O4 — CID 139414321

About (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414321) has the molecular formula C28H34BrN5O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414321
• Molecular Formula: C28H34BrN5O4
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.18
• IUPAC Name: (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2CO)c1
• InChI: InChI=1S/C28H34BrN5O4/c1-28(2,3)19-11-18(12-20(29)13-19)23(14-25(36)37)33-27(38)22-15-31-34(24(22)16-35)10-8-21-7-6-17-5-4-9-30-26(17)32-21/h6-7,11-13,15,23,35H,4-5,8-10,14,16H2,1-3H3,(H,30,32)(H,33,38)(H,36,37)/t23-/m0/s1
• InChIKey: DIIXDEPENTUOCY-QHCPKHFHSA-N
• XLogP: 4.38
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414321) is (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2CO)c1.

What is the InChIKey of (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is DIIXDEPENTUOCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34BrN5O4/c1-28(2,3)19-11-18(12-20(29)13-19)23(14-25(36)37)33-27(38)22-15-31-34(24(22)16-35)10-8-21-7-6-17-5-4-9-30-26(17)32-21/h6-7,11-13,15,23,35H,4-5,8-10,14,16H2,1-3H3,(H,30,32)(H,33,38)(H,36,37)/t23-/m0/s1.

What are the key properties of (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 584.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).