[4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C34H51N5O8 — CID 158056525

About [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158056525) has the molecular formula C34H51N5O8 and a molecular weight of 657.81 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158056525
• Molecular Formula: C34H51N5O8
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.37
• IUPAC Name: [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@@H](NC(=O)CN1C(=O)CC(C(C)(C)C)C1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C34H51N5O8/c1-20(2)28(38-26(41)18-39-27(42)17-24(30(39)44)33(3,4)5)25(40)16-22(10-9-15-36-32(35)46)29(43)37-23-13-11-21(12-14-23)19-47-31(45)34(6,7)8/h11-14,20,22,24,28H,9-10,15-19H2,1-8H3,(H,37,43)(H,38,41)(H3,35,36,46)/t22-,24?,28+/m0/s1
• InChIKey: NDQJZDUGYWHHJP-AVOOKMDYSA-N
• XLogP: 3.30
• TPSA: 194.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 158056525) is [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H](NC(=O)CN1C(=O)CC(C(C)(C)C)C1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is NDQJZDUGYWHHJP-AVOOKMDYSA-N. The full InChI is InChI=1S/C34H51N5O8/c1-20(2)28(38-26(41)18-39-27(42)17-24(30(39)44)33(3,4)5)25(40)16-22(10-9-15-36-32(35)46)29(43)37-23-13-11-21(12-14-23)19-47-31(45)34(6,7)8/h11-14,20,22,24,28H,9-10,15-19H2,1-8H3,(H,37,43)(H,38,41)(H3,35,36,46)/t22-,24?,28+/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 657.81 g/mol, XLogP of 3.30, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158056525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).