tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate

C28H44N4O6 — CID 118287880

IUPACtert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)CCCCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1
InChIInChI=1S/C28H44N4O6/c1-28(2,3)38-27(37)31-16-14-21(18-31)17-30-23(33)7-5-4-6-15-29-26(36)22-10-8-20(9-11-22)19-32-24(34)12-13-25(32)35/h12-13,20-22H,4-11,14-19H2,1-3H3,(H,29,36)(H,30,33)/t20?,21-,22?/m1/s1
InChIKeyYEJTUCJJDJQUQC-ATKRNPRHSA-N
MW532.68 g/mol
LogP2.77
Rot. Bonds11

About tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118287880) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID118287880
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Nametert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)CCCCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1
InChIInChI=1S/C28H44N4O6/c1-28(2,3)38-27(37)31-16-14-21(18-31)17-30-23(33)7-5-4-6-15-29-26(36)22-10-8-20(9-11-22)19-32-24(34)12-13-25(32)35/h12-13,20-22H,4-11,14-19H2,1-3H3,(H,29,36)(H,30,33)/t20?,21-,22?/m1/s1
InChIKeyYEJTUCJJDJQUQC-ATKRNPRHSA-N
XLogP2.77
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate (CID 118287880) is tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)CCCCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YEJTUCJJDJQUQC-ATKRNPRHSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-28(2,3)38-27(37)31-16-14-21(18-31)17-30-23(33)7-5-4-6-15-29-26(36)22-10-8-20(9-11-22)19-32-24(34)12-13-25(32)35/h12-13,20-22H,4-11,14-19H2,1-3H3,(H,29,36)(H,30,33)/t20?,21-,22?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118287880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).