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

C46H67N11O8 — CID 175763051

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

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 175763051) has the molecular formula C46H67N11O8 and a molecular weight of 902.11 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175763051
• Molecular Formula: C46H67N11O8
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.52
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCN)C(=O)O
• InChI: InChI=1S/C46H67N11O8/c1-28(2)25-39(46(64)65)57-43(61)36(20-24-50)53-41(59)35(19-23-49)54-44(62)38(27-30-13-15-32(16-14-30)31-11-7-4-8-12-31)56-45(63)37(26-29-9-5-3-6-10-29)55-42(60)34(18-22-48)52-40(58)33(51)17-21-47/h3-16,28,33-39H,17-27,47-51H2,1-2H3,(H,52,58)(H,53,59)(H,54,62)(H,55,60)(H,56,63)(H,57,61)(H,64,65)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: IEKQKQOFOKFAKX-PDBPWWFNSA-N
• XLogP: -1.10
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (CID 175763051) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCN)C(=O)O.

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

The InChIKey is IEKQKQOFOKFAKX-PDBPWWFNSA-N. The full InChI is InChI=1S/C46H67N11O8/c1-28(2)25-39(46(64)65)57-43(61)36(20-24-50)53-41(59)35(19-23-49)54-44(62)38(27-30-13-15-32(16-14-30)31-11-7-4-8-12-31)56-45(63)37(26-29-9-5-3-6-10-29)55-42(60)34(18-22-48)52-40(58)33(51)17-21-47/h3-16,28,33-39H,17-27,47-51H2,1-2H3,(H,52,58)(H,53,59)(H,54,62)(H,55,60)(H,56,63)(H,57,61)(H,64,65)/t33-,34-,35-,36-,37+,38-,39-/m0/s1.

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

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 902.11 g/mol, XLogP of -1.10, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175763051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).