tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene

C50H75N5O8 — CID 142093499

IUPACtert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1ccccc1.C1CCCCC1.CCC/C=C/CCC(NC(=O)CNC(=O)CCC)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C35H53N5O8.C9H10.C6H12/c1-7-10-11-12-16-21-26(38-28(42)22-36-27(41)18-9-3)32(45)39-25(17-8-2)31(44)33(46)37-23-29(43)40-30(24-19-14-13-15-20-24)34(47)48-35(4,5)6;1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h11-15,19-20,25-26,30H,7-10,16-18,21-23H2,1-6H3,(H,36,41)(H,37,46)(H,38,42)(H,39,45)(H,40,43);2-8H,1H3;1-6H2/b12-11+;6-2-;
InChIKeyXYRYQJWICOWLKM-HFRBRSGKSA-N
MW874.18 g/mol
LogP7.75
Rot. Bonds22

About tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene

tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene (PubChem CID 142093499) has the molecular formula C50H75N5O8 and a molecular weight of 874.18 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene
PubChem CID142093499
Molecular FormulaC50H75N5O8
Molecular Weight874.18 g/mol
Exact Mass873.56
IUPAC Nametert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1ccccc1.C1CCCCC1.CCC/C=C/CCC(NC(=O)CNC(=O)CCC)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C35H53N5O8.C9H10.C6H12/c1-7-10-11-12-16-21-26(38-28(42)22-36-27(41)18-9-3)32(45)39-25(17-8-2)31(44)33(46)37-23-29(43)40-30(24-19-14-13-15-20-24)34(47)48-35(4,5)6;1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h11-15,19-20,25-26,30H,7-10,16-18,21-23H2,1-6H3,(H,36,41)(H,37,46)(H,38,42)(H,39,45)(H,40,43);2-8H,1H3;1-6H2/b12-11+;6-2-;
InChIKeyXYRYQJWICOWLKM-HFRBRSGKSA-N
XLogP7.75
TPSA188.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.18
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene?
The IUPAC name of tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene (CID 142093499) is tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene?
The canonical SMILES for tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene is C/C=C\c1ccccc1.C1CCCCC1.CCC/C=C/CCC(NC(=O)CNC(=O)CCC)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene?
The InChIKey is XYRYQJWICOWLKM-HFRBRSGKSA-N. The full InChI is InChI=1S/C35H53N5O8.C9H10.C6H12/c1-7-10-11-12-16-21-26(38-28(42)22-36-27(41)18-9-3)32(45)39-25(17-8-2)31(44)33(46)37-23-29(43)40-30(24-19-14-13-15-20-24)34(47)48-35(4,5)6;1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h11-15,19-20,25-26,30H,7-10,16-18,21-23H2,1-6H3,(H,36,41)(H,37,46)(H,38,42)(H,39,45)(H,40,43);2-8H,1H3;1-6H2/b12-11+;6-2-;.
What are the key properties of tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene?
tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene has a molecular weight of 874.18 g/mol, XLogP of 7.75, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[3-[[(E)-2-[[2-(butanoylamino)acetyl]amino]non-5-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane;[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 142093499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).