ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C36H55N5O8 — CID 155588033

About ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588033) has the molecular formula C36H55N5O8 and a molecular weight of 685.86 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588033
• Molecular Formula: C36H55N5O8
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.41
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]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)Cc1ccc2cnccc2c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H55N5O8/c1-34(2,3)47-29(42)16-15-28(32(45)49-36(7,8)9)41-33(46)40-27(31(44)48-35(4,5)6)12-10-11-18-39-30(43)26(37)21-23-13-14-25-22-38-19-17-24(25)20-23/h13-14,17,19-20,22,26-28H,10-12,15-16,18,21,37H2,1-9H3,(H,39,43)(H2,40,41,46)/t26-,27+,28+/m1/s1
• InChIKey: MNSIHMXFGFGZJS-PKTNWEFCSA-N
• XLogP: 4.23
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588033) is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]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-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]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)Cc1ccc2cnccc2c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is MNSIHMXFGFGZJS-PKTNWEFCSA-N. The full InChI is InChI=1S/C36H55N5O8/c1-34(2,3)47-29(42)16-15-28(32(45)49-36(7,8)9)41-33(46)40-27(31(44)48-35(4,5)6)12-10-11-18-39-30(43)26(37)21-23-13-14-25-22-38-19-17-24(25)20-23/h13-14,17,19-20,22,26-28H,10-12,15-16,18,21,37H2,1-9H3,(H,39,43)(H2,40,41,46)/t26-,27+,28+/m1/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 685.86 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).