ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C35H60N4O10 — CID 154599884

About ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 154599884) has the molecular formula C35H60N4O10 and a molecular weight of 696.88 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• PubChem CID: 154599884
• Molecular Formula: C35H60N4O10
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.43
• IUPAC Name: ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H60N4O10/c1-33(2,3)25(38-32(46)37-24(31(45)48-35(7,8)9)19-22-29(43)47-34(4,5)6)16-14-15-23-36-26(40)17-12-10-11-13-18-30(44)49-39-27(41)20-21-28(39)42/h24-25H,10-23H2,1-9H3,(H,36,40)(H2,37,38,46)/t24-,25+/m1/s1
• InChIKey: TWLFSYPKBJXEOJ-RPBOFIJWSA-N
• XLogP: 4.77
• TPSA: 186.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 154599884) is ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

The InChIKey is TWLFSYPKBJXEOJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C35H60N4O10/c1-33(2,3)25(38-32(46)37-24(31(45)48-35(7,8)9)19-22-29(43)47-34(4,5)6)16-14-15-23-36-26(40)17-12-10-11-13-18-30(44)49-39-27(41)20-21-28(39)42/h24-25H,10-23H2,1-9H3,(H,36,40)(H2,37,38,46)/t24-,25+/m1/s1.

What are the key properties of ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?

ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 696.88 g/mol, XLogP of 4.77, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 154599884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).