tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

C38H52N8O4 — CID 59985174

IUPACtert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C38H52N8O4/c1-37(2,3)50-34(47)30(17-11-12-18-39)42-35(48)38(4,5)32-25-41-33(44-32)31(23-26-24-40-29-16-10-9-15-28(26)29)43-36(49)46-21-19-45(20-22-46)27-13-7-6-8-14-27/h6-10,13-16,24-25,30-31,40H,11-12,17-23,39H2,1-5H3,(H,41,44)(H,42,48)(H,43,49)/t30-,31-/m1/s1
InChIKeyWDEDLAYOXQDMGW-FIRIVFDPSA-N
MW684.89 g/mol
LogP4.94
Rot. Bonds13

About tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (PubChem CID 59985174) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
PubChem CID59985174
Molecular FormulaC38H52N8O4
Molecular Weight684.89 g/mol
Exact Mass684.41
IUPAC Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C38H52N8O4/c1-37(2,3)50-34(47)30(17-11-12-18-39)42-35(48)38(4,5)32-25-41-33(44-32)31(23-26-24-40-29-16-10-9-15-28(26)29)43-36(49)46-21-19-45(20-22-46)27-13-7-6-8-14-27/h6-10,13-16,24-25,30-31,40H,11-12,17-23,39H2,1-5H3,(H,41,44)(H,42,48)(H,43,49)/t30-,31-/m1/s1
InChIKeyWDEDLAYOXQDMGW-FIRIVFDPSA-N
XLogP4.94
TPSA161.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.89
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate with MolForge

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Related Compounds

tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 58904775
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 59985194
tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen
CID 160766551
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
CID 161183001
CID 161183001
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate
CID 10372019
tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
CID 101093121
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (CID 59985174) is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is CC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3)CC2)[nH]1.
What is the InChIKey of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The InChIKey is WDEDLAYOXQDMGW-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H52N8O4/c1-37(2,3)50-34(47)30(17-11-12-18-39)42-35(48)38(4,5)32-25-41-33(44-32)31(23-26-24-40-29-16-10-9-15-28(26)29)43-36(49)46-21-19-45(20-22-46)27-13-7-6-8-14-27/h6-10,13-16,24-25,30-31,40H,11-12,17-23,39H2,1-5H3,(H,41,44)(H,42,48)(H,43,49)/t30-,31-/m1/s1.
What are the key properties of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate has a molecular weight of 684.89 g/mol, XLogP of 4.94, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 59985174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).