(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide

C15H32N4O3S — CID 118028297

IUPAC(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCCCSO
InChIInChI=1S/C15H32N4O3S/c1-11(2)10-13(15(21)18-8-5-9-23-22)19-14(20)12(17)6-3-4-7-16/h11-13,22H,3-10,16-17H2,1-2H3,(H,18,21)(H,19,20)/t12-,13-/m0/s1
InChIKeyYYPGXRZFJOFEMB-STQMWFEESA-N
MW348.51 g/mol
LogP0.69
Rot. Bonds13

About (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 118028297) has the molecular formula C15H32N4O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID118028297
Molecular FormulaC15H32N4O3S
Molecular Weight348.51 g/mol
Exact Mass348.22
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCCCSO
InChIInChI=1S/C15H32N4O3S/c1-11(2)10-13(15(21)18-8-5-9-23-22)19-14(20)12(17)6-3-4-7-16/h11-13,22H,3-10,16-17H2,1-2H3,(H,18,21)(H,19,20)/t12-,13-/m0/s1
InChIKeyYYPGXRZFJOFEMB-STQMWFEESA-N
XLogP0.69
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10329066
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433987
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433984
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306571
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306875
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18306354

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide (CID 118028297) is (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide is CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCCCSO.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is YYPGXRZFJOFEMB-STQMWFEESA-N. The full InChI is InChI=1S/C15H32N4O3S/c1-11(2)10-13(15(21)18-8-5-9-23-22)19-14(20)12(17)6-3-4-7-16/h11-13,22H,3-10,16-17H2,1-2H3,(H,18,21)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 348.51 g/mol, XLogP of 0.69, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 118028297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).