ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C34H57N7O9 — CID 155588252

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588252) has the molecular formula C34H57N7O9 and a molecular weight of 707.87 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588252
• Molecular Formula: C34H57N7O9
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.42
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCCNC(=O)c1cnccn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H57N7O9/c1-32(2,3)48-26(42)16-15-24(30(46)50-34(7,8)9)41-31(47)40-23(29(45)49-33(4,5)6)14-10-11-17-38-27(43)22(35)13-12-18-39-28(44)25-21-36-19-20-37-25/h19-24H,10-18,35H2,1-9H3,(H,38,43)(H,39,44)(H2,40,41,47)/t22-,23-,24-/m0/s1
• InChIKey: BMANXVPQLYBBBX-HJOGWXRNSA-N
• XLogP: 2.44
• TPSA: 230.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588252) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCCNC(=O)c1cnccn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is BMANXVPQLYBBBX-HJOGWXRNSA-N. The full InChI is InChI=1S/C34H57N7O9/c1-32(2,3)48-26(42)16-15-24(30(46)50-34(7,8)9)41-31(47)40-23(29(45)49-33(4,5)6)14-10-11-17-38-27(43)22(35)13-12-18-39-28(44)25-21-36-19-20-37-25/h19-24H,10-18,35H2,1-9H3,(H,38,43)(H,39,44)(H2,40,41,47)/t22-,23-,24-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 707.87 g/mol, XLogP of 2.44, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).