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

C35H54N4O8S — CID 155588282

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588282) has the molecular formula C35H54N4O8S and a molecular weight of 690.90 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]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-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588282
• Molecular Formula: C35H54N4O8S
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.37
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]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)Cc1csc2ccccc12)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H54N4O8S/c1-33(2,3)45-28(40)18-17-26(31(43)47-35(7,8)9)39-32(44)38-25(30(42)46-34(4,5)6)15-12-13-19-37-29(41)24(36)20-22-21-48-27-16-11-10-14-23(22)27/h10-11,14,16,21,24-26H,12-13,15,17-20,36H2,1-9H3,(H,37,41)(H2,38,39,44)/t24-,25-,26-/m0/s1
• InChIKey: KQDHQARPFRAMEX-GSDHBNRESA-N
• XLogP: 4.90
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.90
LogP ≤ 5	4.90
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-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]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-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588282) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]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-(1-benzothiophen-3-yl)propanoyl]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-(1-benzothiophen-3-yl)propanoyl]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)Cc1csc2ccccc12)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-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is KQDHQARPFRAMEX-GSDHBNRESA-N. The full InChI is InChI=1S/C35H54N4O8S/c1-33(2,3)45-28(40)18-17-26(31(43)47-35(7,8)9)39-32(44)38-25(30(42)46-34(4,5)6)15-12-13-19-37-29(41)24(36)20-22-21-48-27-16-11-10-14-23(22)27/h10-11,14,16,21,24-26H,12-13,15,17-20,36H2,1-9H3,(H,37,41)(H2,38,39,44)/t24-,25-,26-/m0/s1.

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 690.90 g/mol, XLogP of 4.90, 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-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).