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

C30H42N4O8 — CID 51350268

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

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid (PubChem CID 51350268) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid
• PubChem CID: 51350268
• Molecular Formula: C30H42N4O8
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.30
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C30H42N4O8/c1-17(2)25(30(41)42)33-27(38)18(3)32-29(40)26(19(4)35)34-28(39)23(13-14-24(36)37)31-15-7-8-20-11-12-21-9-5-6-10-22(21)16-20/h5-6,9-12,16-19,23,25-26,31,35H,7-8,13-15H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)/t18-,19+,23-,25-,26-/m0/s1
• InChIKey: UQHFYOATKGJEBF-BRQKXJLLSA-N
• XLogP: 1.19
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid (CID 51350268) is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O.

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

The InChIKey is UQHFYOATKGJEBF-BRQKXJLLSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-17(2)25(30(41)42)33-27(38)18(3)32-29(40)26(19(4)35)34-28(39)23(13-14-24(36)37)31-15-7-8-20-11-12-21-9-5-6-10-22(21)16-20/h5-6,9-12,16-19,23,25-26,31,35H,7-8,13-15H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)/t18-,19+,23-,25-,26-/m0/s1.

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

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid has a molecular weight of 586.69 g/mol, XLogP of 1.19, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 51350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).