benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane

C21H39N5O3S — CID 157231787

IUPACbenzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
SMILESC.C/N=C(\N)NCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.S
InChIInChI=1S/C20H33N5O3.CH4.H2S/c1-14(2)12-17(19(27)28-13-15-8-5-4-6-9-15)25-18(26)16(21)10-7-11-24-20(22)23-3;;/h4-6,8-9,14,16-17H,7,10-13,21H2,1-3H3,(H,25,26)(H3,22,23,24);1H4;1H2/t16-,17+;;/m1../s1
InChIKeyAUEPLUFZLXVYNT-LWPKXAGOSA-N
MW441.64 g/mol
LogP1.65
Rot. Bonds11

About benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane

benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane (PubChem CID 157231787) has the molecular formula C21H39N5O3S and a molecular weight of 441.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
PubChem CID157231787
Molecular FormulaC21H39N5O3S
Molecular Weight441.64 g/mol
Exact Mass441.28
IUPAC Namebenzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
SMILESC.C/N=C(\N)NCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.S
InChIInChI=1S/C20H33N5O3.CH4.H2S/c1-14(2)12-17(19(27)28-13-15-8-5-4-6-9-15)25-18(26)16(21)10-7-11-24-20(22)23-3;;/h4-6,8-9,14,16-17H,7,10-13,21H2,1-3H3,(H,25,26)(H3,22,23,24);1H4;1H2/t16-,17+;;/m1../s1
InChIKeyAUEPLUFZLXVYNT-LWPKXAGOSA-N
XLogP1.65
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
CID 161035254
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 46885106
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 58658477
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane (CID 157231787) is benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane is C.C/N=C(\N)NCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.S.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The InChIKey is AUEPLUFZLXVYNT-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H33N5O3.CH4.H2S/c1-14(2)12-17(19(27)28-13-15-8-5-4-6-9-15)25-18(26)16(21)10-7-11-24-20(22)23-3;;/h4-6,8-9,14,16-17H,7,10-13,21H2,1-3H3,(H,25,26)(H3,22,23,24);1H4;1H2/t16-,17+;;/m1../s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane has a molecular weight of 441.64 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane is sourced from PubChem (CID 157231787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).