tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C38H57N5O10 — CID 58785965

IUPACtert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)C(CC1CO1)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N5O10/c1-7-14-27(32(45)35(48)39-20-29(44)42-31(25-17-12-9-13-18-25)36(49)53-38(4,5)6)40-33(46)28(19-26-22-51-26)41-34(47)30(24-15-10-8-11-16-24)43-37(50)52-21-23(2)3/h9,12-13,17-18,23-24,26-28,30-31H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50)
InChIKeyLBFFKDKVFHOSIH-UHFFFAOYSA-N
MW743.90 g/mol
LogP2.76
Rot. Bonds19

About tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58785965) has the molecular formula C38H57N5O10 and a molecular weight of 743.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID58785965
Molecular FormulaC38H57N5O10
Molecular Weight743.90 g/mol
Exact Mass743.41
IUPAC Nametert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC(=O)C(CC1CO1)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N5O10/c1-7-14-27(32(45)35(48)39-20-29(44)42-31(25-17-12-9-13-18-25)36(49)53-38(4,5)6)40-33(46)28(19-26-22-51-26)41-34(47)30(24-15-10-8-11-16-24)43-37(50)52-21-23(2)3/h9,12-13,17-18,23-24,26-28,30-31H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50)
InChIKeyLBFFKDKVFHOSIH-UHFFFAOYSA-N
XLogP2.76
TPSA210.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.90
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58785965) is tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C(CC1CO1)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is LBFFKDKVFHOSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O10/c1-7-14-27(32(45)35(48)39-20-29(44)42-31(25-17-12-9-13-18-25)36(49)53-38(4,5)6)40-33(46)28(19-26-22-51-26)41-34(47)30(24-15-10-8-11-16-24)43-37(50)52-21-23(2)3/h9,12-13,17-18,23-24,26-28,30-31H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50).
What are the key properties of tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 743.90 g/mol, XLogP of 2.76, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58785965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).