4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid

C28H37BrN4O4 — CID 20771328

About 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid

4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid (PubChem CID 20771328) has the molecular formula C28H37BrN4O4 and a molecular weight of 573.53 g/mol. Its IUPAC name is 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
• PubChem CID: 20771328
• Molecular Formula: C28H37BrN4O4
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
• SMILES: CC(C)NC(=O)[C@H](CCN(CCCC(=O)O)C1CCCc2ccccc21)N(C(N)=O)c1ccc(Br)cc1
• InChI: InChI=1S/C28H37BrN4O4/c1-19(2)31-27(36)25(33(28(30)37)22-14-12-21(29)13-15-22)16-18-32(17-6-11-26(34)35)24-10-5-8-20-7-3-4-9-23(20)24/h3-4,7,9,12-15,19,24-25H,5-6,8,10-11,16-18H2,1-2H3,(H2,30,37)(H,31,36)(H,34,35)/t24?,25-/m0/s1
• InChIKey: IVUUFWOXLMBWPT-BBMPLOMVSA-N
• XLogP: 4.86
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?

The IUPAC name of 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid (CID 20771328) is 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid.

What is the SMILES notation for 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?

The canonical SMILES for 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid is CC(C)NC(=O)[C@H](CCN(CCCC(=O)O)C1CCCc2ccccc21)N(C(N)=O)c1ccc(Br)cc1.

What is the InChIKey of 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?

The InChIKey is IVUUFWOXLMBWPT-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H37BrN4O4/c1-19(2)31-27(36)25(33(28(30)37)22-14-12-21(29)13-15-22)16-18-32(17-6-11-26(34)35)24-10-5-8-20-7-3-4-9-23(20)24/h3-4,7,9,12-15,19,24-25H,5-6,8,10-11,16-18H2,1-2H3,(H2,30,37)(H,31,36)(H,34,35)/t24?,25-/m0/s1.

What are the key properties of 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?

4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid has a molecular weight of 573.53 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid is sourced from PubChem (CID 20771328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).