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

C37H56N4O8 — CID 155588243

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588243) has the molecular formula C37H56N4O8 and a molecular weight of 684.88 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588243
• Molecular Formula: C37H56N4O8
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.41
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-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)Cc1ccc2ccccc2c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H56N4O8/c1-35(2,3)47-30(42)20-19-29(33(45)49-37(7,8)9)41-34(46)40-28(32(44)48-36(4,5)6)16-12-13-21-39-31(43)27(38)23-24-17-18-25-14-10-11-15-26(25)22-24/h10-11,14-15,17-18,22,27-29H,12-13,16,19-21,23,38H2,1-9H3,(H,39,43)(H2,40,41,46)/t27-,28-,29-/m0/s1
• InChIKey: KWNNWBNRQAIFER-AWCRTANDSA-N
• XLogP: 4.84
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-3-naphthalen-2-ylpropanoyl]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-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588243) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-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-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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-3-naphthalen-2-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)Cc1ccc2ccccc2c1)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-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is KWNNWBNRQAIFER-AWCRTANDSA-N. The full InChI is InChI=1S/C37H56N4O8/c1-35(2,3)47-30(42)20-19-29(33(45)49-37(7,8)9)41-34(46)40-28(32(44)48-36(4,5)6)16-12-13-21-39-31(43)27(38)23-24-17-18-25-14-10-11-15-26(25)22-24/h10-11,14-15,17-18,22,27-29H,12-13,16,19-21,23,38H2,1-9H3,(H,39,43)(H2,40,41,46)/t27-,28-,29-/m0/s1.

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 684.88 g/mol, XLogP of 4.84, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).