(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride

C20H39FN4O4 — CID 162184889

IUPAC(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
SMILESCC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O.F
InChIInChI=1S/C20H38N4O4.FH/c1-14(2)10-12-22-18(25)17(13-15-7-4-3-5-8-15)24-20(28)23-16(19(26)27)9-6-11-21;/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28);1H/t16-,17+;/m0./s1
InChIKeyZPNJWNYQXHIOQY-MCJVGQIASA-N
MW418.55 g/mol
LogP2.13
Rot. Bonds12

About (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride

(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride (PubChem CID 162184889) has the molecular formula C20H39FN4O4 and a molecular weight of 418.55 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
PubChem CID162184889
Molecular FormulaC20H39FN4O4
Molecular Weight418.55 g/mol
Exact Mass418.30
IUPAC Name(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
SMILESCC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O.F
InChIInChI=1S/C20H38N4O4.FH/c1-14(2)10-12-22-18(25)17(13-15-7-4-3-5-8-15)24-20(28)23-16(19(26)27)9-6-11-21;/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28);1H/t16-,17+;/m0./s1
InChIKeyZPNJWNYQXHIOQY-MCJVGQIASA-N
XLogP2.13
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
CID 174579575
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
(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-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161
(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)-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
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
N-(3-aminopropyl)-3-cyclohexyl-2-methylpropanamide
CID 119407411
6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 71277098

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride?
The IUPAC name of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride (CID 162184889) is (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride.
What is the SMILES notation for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride?
The canonical SMILES for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride is CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O.F.
What is the InChIKey of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride?
The InChIKey is ZPNJWNYQXHIOQY-MCJVGQIASA-N. The full InChI is InChI=1S/C20H38N4O4.FH/c1-14(2)10-12-22-18(25)17(13-15-7-4-3-5-8-15)24-20(28)23-16(19(26)27)9-6-11-21;/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28);1H/t16-,17+;/m0./s1.
What are the key properties of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride?
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride has a molecular weight of 418.55 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride is sourced from PubChem (CID 162184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).