tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate

C21H35N5O6 — CID 42601376

IUPACtert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)11-23-17(28)15-16(25-12-24-15)18(29)26-13(9-7-8-10-22)19(30)32-21(4,5)6/h12-13H,7-11,22H2,1-6H3,(H,23,28)(H,24,25)(H,26,29)/t13-/m0/s1
InChIKeyAZLVDHGXXWPZAJ-ZDUSSCGKSA-N
MW453.54 g/mol
LogP1.05
Rot. Bonds10

About tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate

tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate (PubChem CID 42601376) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
PubChem CID42601376
Molecular FormulaC21H35N5O6
Molecular Weight453.54 g/mol
Exact Mass453.26
IUPAC Nametert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)11-23-17(28)15-16(25-12-24-15)18(29)26-13(9-7-8-10-22)19(30)32-21(4,5)6/h12-13H,7-11,22H2,1-6H3,(H,23,28)(H,24,25)(H,26,29)/t13-/m0/s1
InChIKeyAZLVDHGXXWPZAJ-ZDUSSCGKSA-N
XLogP1.05
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate 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 (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate (CID 42601376) is tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate is CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The InChIKey is AZLVDHGXXWPZAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)11-23-17(28)15-16(25-12-24-15)18(29)26-13(9-7-8-10-22)19(30)32-21(4,5)6/h12-13H,7-11,22H2,1-6H3,(H,23,28)(H,24,25)(H,26,29)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate has a molecular weight of 453.54 g/mol, XLogP of 1.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 42601376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).