3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride

C18H33Cl2N5O4 — CID 70376306

IUPAC3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride
SMILESCC(C)CC(=O)NC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C18H31N5O4.2ClH/c1-10(2)5-14(16(25)18(27)23-15(24)6-11(3)4)22-17(26)13(19)7-12-8-20-9-21-12;;/h8-11,13-14,16,25H,5-7,19H2,1-4H3,(H,20,21)(H,22,26)(H,23,24,27);2*1H/t13-,14?,16?;;/m0../s1
InChIKeyKLSRUENNDIUSDE-SGLCDPPYSA-N
MW454.40 g/mol
LogP0.70
Rot. Bonds10

About 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride

3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride (PubChem CID 70376306) has the molecular formula C18H33Cl2N5O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride
PubChem CID70376306
Molecular FormulaC18H33Cl2N5O4
Molecular Weight454.40 g/mol
Exact Mass453.19
IUPAC Name3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride
SMILESCC(C)CC(=O)NC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C18H31N5O4.2ClH/c1-10(2)5-14(16(25)18(27)23-15(24)6-11(3)4)22-17(26)13(19)7-12-8-20-9-21-12;;/h8-11,13-14,16,25H,5-7,19H2,1-4H3,(H,20,21)(H,22,26)(H,23,24,27);2*1H/t13-,14?,16?;;/m0../s1
InChIKeyKLSRUENNDIUSDE-SGLCDPPYSA-N
XLogP0.70
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
CID 70376317
(2S)-2-amino-N-[(4S,5S,7S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54535058
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18496027
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18496699
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18221411
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18496039
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22703806
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18493639
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18499222
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18492700
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride (CID 70376306) is 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride is CC(C)CC(=O)NC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride?
The InChIKey is KLSRUENNDIUSDE-SGLCDPPYSA-N. The full InChI is InChI=1S/C18H31N5O4.2ClH/c1-10(2)5-14(16(25)18(27)23-15(24)6-11(3)4)22-17(26)13(19)7-12-8-20-9-21-12;;/h8-11,13-14,16,25H,5-7,19H2,1-4H3,(H,20,21)(H,22,26)(H,23,24,27);2*1H/t13-,14?,16?;;/m0../s1.
What are the key properties of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride?
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 0.70, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride is sourced from PubChem (CID 70376306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).