6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C23H35ClN4O4 — CID 68548161

IUPAC6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H35ClN4O4/c24-18-11-9-17(10-12-18)15-26-21(29)20(14-16-6-2-1-3-7-16)28-23(32)27-19(22(30)31)8-4-5-13-25/h9-12,16,19-20H,1-8,13-15,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t19?,20-/m1/s1
InChIKeyVBPKSMGVSGMMAR-GFOWMXPYSA-N
MW467.01 g/mol
LogP3.18
Rot. Bonds12

About 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 68548161) has the molecular formula C23H35ClN4O4 and a molecular weight of 467.01 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID68548161
Molecular FormulaC23H35ClN4O4
Molecular Weight467.01 g/mol
Exact Mass466.23
IUPAC Name6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H35ClN4O4/c24-18-11-9-17(10-12-18)15-26-21(29)20(14-16-6-2-1-3-7-16)28-23(32)27-19(22(30)31)8-4-5-13-25/h9-12,16,19-20H,1-8,13-15,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t19?,20-/m1/s1
InChIKeyVBPKSMGVSGMMAR-GFOWMXPYSA-N
XLogP3.18
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane
CID 143687261
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 25161238
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25159417
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160331
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
CID 162184889
(2S)-2-[[1-[[(2R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
CID 68553298
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25161350
6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68548052
(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68550002
(2S)-2-[[(2R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-5-aminopentanoic acid
CID 25159804

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 68548161) is 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is NCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is VBPKSMGVSGMMAR-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H35ClN4O4/c24-18-11-9-17(10-12-18)15-26-21(29)20(14-16-6-2-1-3-7-16)28-23(32)27-19(22(30)31)8-4-5-13-25/h9-12,16,19-20H,1-8,13-15,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t19?,20-/m1/s1.
What are the key properties of 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 467.01 g/mol, XLogP of 3.18, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 68548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).