(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

C29H49N7O6 — CID 175763033

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 175763033) has the molecular formula C29H49N7O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175763033
• Molecular Formula: C29H49N7O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.37
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)C(=O)O
• InChI: InChI=1S/C29H49N7O6/c1-17(2)14-22(34-25(37)20(32)10-12-30)27(39)35-23(16-19-8-6-5-7-9-19)28(40)33-21(11-13-31)26(38)36-24(29(41)42)15-18(3)4/h5-9,17-18,20-24H,10-16,30-32H2,1-4H3,(H,33,40)(H,34,37)(H,35,39)(H,36,38)(H,41,42)/t20-,21-,22+,23-,24-/m0/s1
• InChIKey: KFQITYWHFIQDBR-LKTXNROYSA-N
• XLogP: -0.63
• TPSA: 231.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (CID 175763033) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The InChIKey is KFQITYWHFIQDBR-LKTXNROYSA-N. The full InChI is InChI=1S/C29H49N7O6/c1-17(2)14-22(34-25(37)20(32)10-12-30)27(39)35-23(16-19-8-6-5-7-9-19)28(40)33-21(11-13-31)26(38)36-24(29(41)42)15-18(3)4/h5-9,17-18,20-24H,10-16,30-32H2,1-4H3,(H,33,40)(H,34,37)(H,35,39)(H,36,38)(H,41,42)/t20-,21-,22+,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 591.75 g/mol, XLogP of -0.63, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175763033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).