tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate

C28H41N5O6 — CID 24860308

IUPACtert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H41N5O6/c1-27(2,3)38-25(36)20(17-19-13-9-7-10-14-19)33-24(35)22-21(31-18-32-22)23(34)29-15-11-8-12-16-30-26(37)39-28(4,5)6/h7,9-10,13-14,18,20H,8,11-12,15-17H2,1-6H3,(H,29,34)(H,30,37)(H,31,32)(H,33,35)/t20-/m0/s1
InChIKeyPHJFHUNBRJIQEX-FQEVSTJZSA-N
MW543.67 g/mol
LogP3.52
Rot. Bonds12

About tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 24860308) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID24860308
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Nametert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H41N5O6/c1-27(2,3)38-25(36)20(17-19-13-9-7-10-14-19)33-24(35)22-21(31-18-32-22)23(34)29-15-11-8-12-16-30-26(37)39-28(4,5)6/h7,9-10,13-14,18,20H,8,11-12,15-17H2,1-6H3,(H,29,34)(H,30,37)(H,31,32)(H,33,35)/t20-/m0/s1
InChIKeyPHJFHUNBRJIQEX-FQEVSTJZSA-N
XLogP3.52
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
CID 42601376
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 16746556
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl 2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]acetate
CID 24792917
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate (CID 24860308) is tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is PHJFHUNBRJIQEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-27(2,3)38-25(36)20(17-19-13-9-7-10-14-19)33-24(35)22-21(31-18-32-22)23(34)29-15-11-8-12-16-30-26(37)39-28(4,5)6/h7,9-10,13-14,18,20H,8,11-12,15-17H2,1-6H3,(H,29,34)(H,30,37)(H,31,32)(H,33,35)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 543.67 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24860308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).