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

C21H38ClN5O3S — CID 161035254

IUPAC(4-chlorophenyl)methyl (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)OCc1ccc(Cl)cc1.S
InChIInChI=1S/C20H32ClN5O3.CH4.H2S/c1-13(2)11-17(19(28)29-12-14-6-8-15(21)9-7-14)26-18(27)16(22)5-4-10-25-20(23)24-3;;/h6-9,13,16-17H,4-5,10-12,22H2,1-3H3,(H,26,27)(H3,23,24,25);1H4;1H2/t16-,17+;;/m1../s1
InChIKeyUADZDUOPNOHPLL-LWPKXAGOSA-N
MW476.09 g/mol
LogP2.30
Rot. Bonds11

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

(4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane (PubChem CID 161035254) has the molecular formula C21H38ClN5O3S and a molecular weight of 476.09 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
PubChem CID161035254
Molecular FormulaC21H38ClN5O3S
Molecular Weight476.09 g/mol
Exact Mass475.24
IUPAC Name(4-chlorophenyl)methyl (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)OCc1ccc(Cl)cc1.S
InChIInChI=1S/C20H32ClN5O3.CH4.H2S/c1-13(2)11-17(19(28)29-12-14-6-8-15(21)9-7-14)26-18(27)16(22)5-4-10-25-20(23)24-3;;/h6-9,13,16-17H,4-5,10-12,22H2,1-3H3,(H,26,27)(H3,23,24,25);1H4;1H2/t16-,17+;;/m1../s1
InChIKeyUADZDUOPNOHPLL-LWPKXAGOSA-N
XLogP2.30
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.09
LogP ≤ 52.30
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

benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
CID 157231787
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
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
CID 138591665
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 58658477
4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 89358993
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 10159199
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 5287934
(4-chlorophenyl)methyl N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54049870
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 101371457

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane (CID 161035254) is (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The canonical SMILES for (4-chlorophenyl)methyl (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)OCc1ccc(Cl)cc1.S.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
The InChIKey is UADZDUOPNOHPLL-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H32ClN5O3.CH4.H2S/c1-13(2)11-17(19(28)29-12-14-6-8-15(21)9-7-14)26-18(27)16(22)5-4-10-25-20(23)24-3;;/h6-9,13,16-17H,4-5,10-12,22H2,1-3H3,(H,26,27)(H3,23,24,25);1H4;1H2/t16-,17+;;/m1../s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane?
(4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane has a molecular weight of 476.09 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane is sourced from PubChem (CID 161035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).