(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C34H55N5O9 — CID 11285372

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11285372) has the molecular formula C34H55N5O9 and a molecular weight of 677.84 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11285372
• Molecular Formula: C34H55N5O9
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.40
• IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H55N5O9/c1-21(2)18-26(31(45)47-33(3,4)5)38-30(44)25(20-27(40)41)37-28(42)23(16-12-13-17-35)36-29(43)24(19-22-14-10-9-11-15-22)39-32(46)48-34(6,7)8/h9-11,14-15,21,23-26H,12-13,16-20,35H2,1-8H3,(H,36,43)(H,37,42)(H,38,44)(H,39,46)(H,40,41)/t23-,24-,25-,26-/m0/s1
• InChIKey: KZSZKPXKFTZSTM-CQJMVLFOSA-N
• XLogP: 2.57
• TPSA: 215.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 11285372) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KZSZKPXKFTZSTM-CQJMVLFOSA-N. The full InChI is InChI=1S/C34H55N5O9/c1-21(2)18-26(31(45)47-33(3,4)5)38-30(44)25(20-27(40)41)37-28(42)23(16-12-13-17-35)36-29(43)24(19-22-14-10-9-11-15-22)39-32(46)48-34(6,7)8/h9-11,14-15,21,23-26H,12-13,16-20,35H2,1-8H3,(H,36,43)(H,37,42)(H,38,44)(H,39,46)(H,40,41)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 677.84 g/mol, XLogP of 2.57, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11285372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).