(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C32H44N6O10S — CID 22820611

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22820611) has the molecular formula C32H44N6O10S and a molecular weight of 704.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22820611
• Molecular Formula: C32H44N6O10S
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CS(=O)(=O)CCOC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H44N6O10S/c1-49(46,47)17-16-48-32(45)38-23(14-8-9-15-33)28(40)36-25(20-27(34)39)30(42)35-24(18-21-10-4-2-5-11-21)29(41)37-26(31(43)44)19-22-12-6-3-7-13-22/h2-7,10-13,23-26H,8-9,14-20,33H2,1H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t23-,24-,25-,26-/m0/s1
• InChIKey: OJDBHMPUMUCECX-CQJMVLFOSA-N
• XLogP: -0.85
• TPSA: 266.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 22820611) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CS(=O)(=O)CCOC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OJDBHMPUMUCECX-CQJMVLFOSA-N. The full InChI is InChI=1S/C32H44N6O10S/c1-49(46,47)17-16-48-32(45)38-23(14-8-9-15-33)28(40)36-25(20-27(34)39)30(42)35-24(18-21-10-4-2-5-11-21)29(41)37-26(31(43)44)19-22-12-6-3-7-13-22/h2-7,10-13,23-26H,8-9,14-20,33H2,1H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 704.80 g/mol, XLogP of -0.85, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22820611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).