(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

C25H44N4O4 — CID 25159804

IUPAC(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
SMILESNCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C25H44N4O4/c26-14-6-11-21(24(31)32)28-25(33)29-22(15-17-7-2-1-3-8-17)23(30)27-20-13-12-18-9-4-5-10-19(18)16-20/h17-22H,1-16,26H2,(H,27,30)(H,31,32)(H2,28,29,33)/t18?,19?,20?,21-,22+/m0/s1
InChIKeyVHZQBDGBWGCXJH-PFNOACBWSA-N
MW464.65 g/mol
LogP3.29
Rot. Bonds10

About (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

(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 (PubChem CID 25159804) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25159804
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name(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
SMILESNCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C25H44N4O4/c26-14-6-11-21(24(31)32)28-25(33)29-22(15-17-7-2-1-3-8-17)23(30)27-20-13-12-18-9-4-5-10-19(18)16-20/h17-22H,1-16,26H2,(H,27,30)(H,31,32)(H2,28,29,33)/t18?,19?,20?,21-,22+/m0/s1
InChIKeyVHZQBDGBWGCXJH-PFNOACBWSA-N
XLogP3.29
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
(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)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
CID 162184889
6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68544009
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
CID 174579575
(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-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VHZQBDGBWGCXJH-PFNOACBWSA-N. The full InChI is InChI=1S/C25H44N4O4/c26-14-6-11-21(24(31)32)28-25(33)29-22(15-17-7-2-1-3-8-17)23(30)27-20-13-12-18-9-4-5-10-19(18)16-20/h17-22H,1-16,26H2,(H,27,30)(H,31,32)(H2,28,29,33)/t18?,19?,20?,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.65 g/mol, XLogP of 3.29, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25159804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).