(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen

C52H90N6O4 — CID 171639477

IUPAC(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen
SMILESCC(C)CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.CC(C)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C26H39N3O2.6H2/c2*1-19(2)9-7-8-15-28-26(31)24(29-25(30)14-16-27-20(3)4)18-21-12-13-22-10-5-6-11-23(22)17-21;;;;;;/h2*5-6,10-13,17,19-20,24,27H,7-9,14-16,18H2,1-4H3,(H,28,31)(H,29,30);6*1H/t2*24-;;;;;;/m10....../s1
InChIKeyQEEIVDPLWXKYIM-ZJJGIHGTSA-N
MW863.33 g/mol
LogP9.87
Rot. Bonds26

About (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen

(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen (PubChem CID 171639477) has the molecular formula C52H90N6O4 and a molecular weight of 863.33 g/mol. Its IUPAC name is (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen
PubChem CID171639477
Molecular FormulaC52H90N6O4
Molecular Weight863.33 g/mol
Exact Mass862.70
IUPAC Name(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen
SMILESCC(C)CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.CC(C)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C26H39N3O2.6H2/c2*1-19(2)9-7-8-15-28-26(31)24(29-25(30)14-16-27-20(3)4)18-21-12-13-22-10-5-6-11-23(22)17-21;;;;;;/h2*5-6,10-13,17,19-20,24,27H,7-9,14-16,18H2,1-4H3,(H,28,31)(H,29,30);6*1H/t2*24-;;;;;;/m10....../s1
InChIKeyQEEIVDPLWXKYIM-ZJJGIHGTSA-N
XLogP9.87
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.33
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen with MolForge

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Related Compounds

N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763097
(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide
CID 171639863
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 139381177
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167494925

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen?
The IUPAC name of (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen (CID 171639477) is (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen?
The canonical SMILES for (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen is CC(C)CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.CC(C)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCNC(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen?
The InChIKey is QEEIVDPLWXKYIM-ZJJGIHGTSA-N. The full InChI is InChI=1S/2C26H39N3O2.6H2/c2*1-19(2)9-7-8-15-28-26(31)24(29-25(30)14-16-27-20(3)4)18-21-12-13-22-10-5-6-11-23(22)17-21;;;;;;/h2*5-6,10-13,17,19-20,24,27H,7-9,14-16,18H2,1-4H3,(H,28,31)(H,29,30);6*1H/t2*24-;;;;;;/m10....../s1.
What are the key properties of (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen?
(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen has a molecular weight of 863.33 g/mol, XLogP of 9.87, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen is sourced from PubChem (CID 171639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).