[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate

C39H56ClN3O5 — CID 129275608

IUPAC[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2C(=O)OC[C@@H](NC(=O)CN)c2ccccc2)C[C@H]1OC(=O)[C@@H](NCl)c1ccccc1
InChIInChI=1S/C39H56ClN3O5/c1-25(2)31-20-18-28(22-35(31)48-39(46)37(43-40)30-13-9-6-10-14-30)17-16-27(4)32-19-15-26(3)21-33(32)38(45)47-24-34(42-36(44)23-41)29-11-7-5-8-12-29/h5-14,25-28,31-35,37,43H,15-24,41H2,1-4H3,(H,42,44)/t26-,27?,28-,31+,32+,33-,34-,35-,37+/m1/s1
InChIKeyFGMMBOWHOKNUSY-JFGOCYFVSA-N
MW682.35 g/mol
LogP7.28
Rot. Bonds15

About [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate

[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate (PubChem CID 129275608) has the molecular formula C39H56ClN3O5 and a molecular weight of 682.35 g/mol. Its IUPAC name is [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate
PubChem CID129275608
Molecular FormulaC39H56ClN3O5
Molecular Weight682.35 g/mol
Exact Mass681.39
IUPAC Name[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2C(=O)OC[C@@H](NC(=O)CN)c2ccccc2)C[C@H]1OC(=O)[C@@H](NCl)c1ccccc1
InChIInChI=1S/C39H56ClN3O5/c1-25(2)31-20-18-28(22-35(31)48-39(46)37(43-40)30-13-9-6-10-14-30)17-16-27(4)32-19-15-26(3)21-33(32)38(45)47-24-34(42-36(44)23-41)29-11-7-5-8-12-29/h5-14,25-28,31-35,37,43H,15-24,41H2,1-4H3,(H,42,44)/t26-,27?,28-,31+,32+,33-,34-,35-,37+/m1/s1
InChIKeyFGMMBOWHOKNUSY-JFGOCYFVSA-N
XLogP7.28
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.35
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 91485189
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate?
The IUPAC name of [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate (CID 129275608) is [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2C(=O)OC[C@@H](NC(=O)CN)c2ccccc2)C[C@H]1OC(=O)[C@@H](NCl)c1ccccc1.
What is the InChIKey of [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate?
The InChIKey is FGMMBOWHOKNUSY-JFGOCYFVSA-N. The full InChI is InChI=1S/C39H56ClN3O5/c1-25(2)31-20-18-28(22-35(31)48-39(46)37(43-40)30-13-9-6-10-14-30)17-16-27(4)32-19-15-26(3)21-33(32)38(45)47-24-34(42-36(44)23-41)29-11-7-5-8-12-29/h5-14,25-28,31-35,37,43H,15-24,41H2,1-4H3,(H,42,44)/t26-,27?,28-,31+,32+,33-,34-,35-,37+/m1/s1.
What are the key properties of [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate?
[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate has a molecular weight of 682.35 g/mol, XLogP of 7.28, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129275608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).