(4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C24H36N4O8 — CID 44568794

About (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 44568794) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 44568794
• Molecular Formula: C24H36N4O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.25
• IUPAC Name: (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)C(C)O)C(=O)O
• InChI: InChI=1S/C24H36N4O8/c1-13(2)19(24(35)36)27-21(32)14(3)26-23(34)20(15(4)29)28-22(33)17(10-11-18(30)31)25-12-16-8-6-5-7-9-16/h5-9,13-15,17,19-20,25,29H,10-12H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)/t14-,15?,17-,19-,20-/m0/s1
• InChIKey: DETDSGXQMKQDNJ-VFWSWVEUSA-N
• XLogP: -0.39
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 44568794) is (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)C(C)O)C(=O)O.

What is the InChIKey of (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DETDSGXQMKQDNJ-VFWSWVEUSA-N. The full InChI is InChI=1S/C24H36N4O8/c1-13(2)19(24(35)36)27-21(32)14(3)26-23(34)20(15(4)29)28-22(33)17(10-11-18(30)31)25-12-16-8-6-5-7-9-16/h5-9,13-15,17,19-20,25,29H,10-12H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)/t14-,15?,17-,19-,20-/m0/s1.

What are the key properties of (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 508.57 g/mol, XLogP of -0.39, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 44568794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).