cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate

C36H53N3O10 — CID 10349654

IUPACcyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C36H53N3O10/c1-36(2,3)49-35(45)39-29(20-22-31(41)48-27-17-11-6-12-18-27)34(44)38-28(19-21-30(40)47-26-15-9-5-10-16-26)33(43)37-23-32(42)46-24-25-13-7-4-8-14-25/h4,7-8,13-14,26-29H,5-6,9-12,15-24H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t28-,29-/m0/s1
InChIKeyUXQPAXBTFZHPLP-VMPREFPWSA-N
MW687.83 g/mol
LogP4.54
Rot. Bonds16

About cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate

cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate (PubChem CID 10349654) has the molecular formula C36H53N3O10 and a molecular weight of 687.83 g/mol. Its IUPAC name is cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
PubChem CID10349654
Molecular FormulaC36H53N3O10
Molecular Weight687.83 g/mol
Exact Mass687.37
IUPAC Namecyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C36H53N3O10/c1-36(2,3)49-35(45)39-29(20-22-31(41)48-27-17-11-6-12-18-27)34(44)38-28(19-21-30(40)47-26-15-9-5-10-16-26)33(43)37-23-32(42)46-24-25-13-7-4-8-14-25/h4,7-8,13-14,26-29H,5-6,9-12,15-24H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t28-,29-/m0/s1
InChIKeyUXQPAXBTFZHPLP-VMPREFPWSA-N
XLogP4.54
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.83
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340780
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate
CID 10919912
cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
CID 10887518
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 163861936
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The IUPAC name of cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate (CID 10349654) is cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate.
What is the SMILES notation for cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The canonical SMILES for cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
The InChIKey is UXQPAXBTFZHPLP-VMPREFPWSA-N. The full InChI is InChI=1S/C36H53N3O10/c1-36(2,3)49-35(45)39-29(20-22-31(41)48-27-17-11-6-12-18-27)34(44)38-28(19-21-30(40)47-26-15-9-5-10-16-26)33(43)37-23-32(42)46-24-25-13-7-4-8-14-25/h4,7-8,13-14,26-29H,5-6,9-12,15-24H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t28-,29-/m0/s1.
What are the key properties of cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate?
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate has a molecular weight of 687.83 g/mol, XLogP of 4.54, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate is sourced from PubChem (CID 10349654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).