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

C38H51FN8O4 — CID 59985192

IUPACtert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)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(c3ccccc3F)CC2)[nH]1
InChIInChI=1S/C38H51FN8O4/c1-37(2,3)51-34(48)29(15-10-11-17-40)43-35(49)38(4,5)32-24-42-33(45-32)30(22-25-23-41-28-14-8-6-12-26(25)28)44-36(50)47-20-18-46(19-21-47)31-16-9-7-13-27(31)39/h6-9,12-14,16,23-24,29-30,41H,10-11,15,17-22,40H2,1-5H3,(H,42,45)(H,43,49)(H,44,50)/t29-,30-/m1/s1
InChIKeyFESNABDHNIPZRS-LOYHVIPDSA-N
MW702.88 g/mol
LogP5.08
Rot. Bonds13

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

tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (PubChem CID 59985192) has the molecular formula C38H51FN8O4 and a molecular weight of 702.88 g/mol. Its IUPAC name is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
PubChem CID59985192
Molecular FormulaC38H51FN8O4
Molecular Weight702.88 g/mol
Exact Mass702.40
IUPAC Nametert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)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(c3ccccc3F)CC2)[nH]1
InChIInChI=1S/C38H51FN8O4/c1-37(2,3)51-34(48)29(15-10-11-17-40)43-35(49)38(4,5)32-24-42-33(45-32)30(22-25-23-41-28-14-8-6-12-26(25)28)44-36(50)47-20-18-46(19-21-47)31-16-9-7-13-27(31)39/h6-9,12-14,16,23-24,29-30,41H,10-11,15,17-22,40H2,1-5H3,(H,42,45)(H,43,49)(H,44,50)/t29-,30-/m1/s1
InChIKeyFESNABDHNIPZRS-LOYHVIPDSA-N
XLogP5.08
TPSA161.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 55.08
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)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (CID 59985192) is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)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(c3ccccc3F)CC2)[nH]1.
What is the InChIKey of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
The InChIKey is FESNABDHNIPZRS-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H51FN8O4/c1-37(2,3)51-34(48)29(15-10-11-17-40)43-35(49)38(4,5)32-24-42-33(45-32)30(22-25-23-41-28-14-8-6-12-26(25)28)44-36(50)47-20-18-46(19-21-47)31-16-9-7-13-27(31)39/h6-9,12-14,16,23-24,29-30,41H,10-11,15,17-22,40H2,1-5H3,(H,42,45)(H,43,49)(H,44,50)/t29-,30-/m1/s1.
What are the key properties of tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate has a molecular weight of 702.88 g/mol, XLogP of 5.08, 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)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 59985192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).