(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C23H40N4O4 — CID 68550002

IUPAC(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)NC(CC1CCCCC1)C(=O)N[C@@H]1CC2CCC1C2)C(=O)O
InChIInChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16?,17?,18-,19+,20?/m0/s1
InChIKeyHKPGTWCJLYFZSN-MSRLOEAWSA-N
MW436.60 g/mol
LogP2.51
Rot. Bonds11

About (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 68550002) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID68550002
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)NC(CC1CCCCC1)C(=O)N[C@@H]1CC2CCC1C2)C(=O)O
InChIInChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16?,17?,18-,19+,20?/m0/s1
InChIKeyHKPGTWCJLYFZSN-MSRLOEAWSA-N
XLogP2.51
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
CID 59187359
(2S)-6-amino-2-[[(2S)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
CID 134151680
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
(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)-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-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
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)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 25160854
(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-(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 68550002) is (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)NC(CC1CCCCC1)C(=O)N[C@@H]1CC2CCC1C2)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is HKPGTWCJLYFZSN-MSRLOEAWSA-N. The full InChI is InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16?,17?,18-,19+,20?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 436.60 g/mol, XLogP of 2.51, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 68550002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).