benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne

C51H70N2O6 — CID 123891274

IUPACbenzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne
SMILESC#CC#CC#CC#CC.CC[C@@H](C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1NC(=O)CC1(CCC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C42H66N2O6.C9H4/c1-6-31(39(47)44-36-23-15-13-21-34(36)32(7-2)40(48)49-29-30-18-10-8-11-19-30)33-20-12-14-22-35(33)43-37(45)28-42(25-16-9-17-26-42)27-24-38(46)50-41(3,4)5;1-3-5-7-9-8-6-4-2/h8,10-11,18-19,31-36H,6-7,9,12-17,20-29H2,1-5H3,(H,43,45)(H,44,47);1H,2H3/t31-,32-,33-,34-,35-,36-;/m1./s1
InChIKeyBCZYEQZKWHYHIW-XWBNDESJSA-N
MW807.13 g/mol
LogP9.24
Rot. Bonds15

About benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne

benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne (PubChem CID 123891274) has the molecular formula C51H70N2O6 and a molecular weight of 807.13 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne
PubChem CID123891274
Molecular FormulaC51H70N2O6
Molecular Weight807.13 g/mol
Exact Mass806.52
IUPAC Namebenzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne
SMILESC#CC#CC#CC#CC.CC[C@@H](C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1NC(=O)CC1(CCC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C42H66N2O6.C9H4/c1-6-31(39(47)44-36-23-15-13-21-34(36)32(7-2)40(48)49-29-30-18-10-8-11-19-30)33-20-12-14-22-35(33)43-37(45)28-42(25-16-9-17-26-42)27-24-38(46)50-41(3,4)5;1-3-5-7-9-8-6-4-2/h8,10-11,18-19,31-36H,6-7,9,12-17,20-29H2,1-5H3,(H,43,45)(H,44,47);1H,2H3/t31-,32-,33-,34-,35-,36-;/m1./s1
InChIKeyBCZYEQZKWHYHIW-XWBNDESJSA-N
XLogP9.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.13
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne?
The IUPAC name of benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne (CID 123891274) is benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne.
What is the SMILES notation for benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne?
The canonical SMILES for benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne is C#CC#CC#CC#CC.CC[C@@H](C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1NC(=O)CC1(CCC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne?
The InChIKey is BCZYEQZKWHYHIW-XWBNDESJSA-N. The full InChI is InChI=1S/C42H66N2O6.C9H4/c1-6-31(39(47)44-36-23-15-13-21-34(36)32(7-2)40(48)49-29-30-18-10-8-11-19-30)33-20-12-14-22-35(33)43-37(45)28-42(25-16-9-17-26-42)27-24-38(46)50-41(3,4)5;1-3-5-7-9-8-6-4-2/h8,10-11,18-19,31-36H,6-7,9,12-17,20-29H2,1-5H3,(H,43,45)(H,44,47);1H,2H3/t31-,32-,33-,34-,35-,36-;/m1./s1.
What are the key properties of benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne?
benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne has a molecular weight of 807.13 g/mol, XLogP of 9.24, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne is sourced from PubChem (CID 123891274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).