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

C22H40N4O4 — CID 68572008

IUPAC6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C22H40N4O4/c23-14-8-7-13-18(21(28)29)25-22(30)26-19(15-16-9-3-1-4-10-16)20(27)24-17-11-5-2-6-12-17/h16-19H,1-15,23H2,(H,24,27)(H,28,29)(H2,25,26,30)/t18?,19-/m1/s1
InChIKeyCMEXWCUZEGJTGX-MUMRKEEXSA-N
MW424.59 g/mol
LogP2.66
Rot. Bonds11

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

6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 68572008) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID68572008
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C22H40N4O4/c23-14-8-7-13-18(21(28)29)25-22(30)26-19(15-16-9-3-1-4-10-16)20(27)24-17-11-5-2-6-12-17/h16-19H,1-15,23H2,(H,24,27)(H,28,29)(H2,25,26,30)/t18?,19-/m1/s1
InChIKeyCMEXWCUZEGJTGX-MUMRKEEXSA-N
XLogP2.66
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.66
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)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
(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-[[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
6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68544009
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid;hydrochloride
CID 122177744
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
CID 162184889
6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161
6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 71277098
(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-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25161350
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
CID 174579575

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 68572008) is 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is NCCCCC(NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is CMEXWCUZEGJTGX-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H40N4O4/c23-14-8-7-13-18(21(28)29)25-22(30)26-19(15-16-9-3-1-4-10-16)20(27)24-17-11-5-2-6-12-17/h16-19H,1-15,23H2,(H,24,27)(H,28,29)(H2,25,26,30)/t18?,19-/m1/s1.
What are the key properties of 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 424.59 g/mol, XLogP of 2.66, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 68572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).