2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid

C32H57N5O7 — CID 90787306

IUPAC2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid
SMILESCCCCCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CC(C)(CC)NCCCCC(N)C(=O)O
InChIInChI=1S/C32H57N5O7/c1-9-11-13-16-31(6,7)44-28(40)23-37(22-27(39)43-30(3,4)5)26(38)21-36-19-18-34-25(36)20-32(8,10-2)35-17-14-12-15-24(33)29(41)42/h18-19,24,35H,9-17,20-23,33H2,1-8H3,(H,41,42)
InChIKeyUHWRYQKKEWKGRK-UHFFFAOYSA-N
MW623.84 g/mol
LogP3.84
Rot. Bonds21

About 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid

2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid (PubChem CID 90787306) has the molecular formula C32H57N5O7 and a molecular weight of 623.84 g/mol. Its IUPAC name is 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid
PubChem CID90787306
Molecular FormulaC32H57N5O7
Molecular Weight623.84 g/mol
Exact Mass623.43
IUPAC Name2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid
SMILESCCCCCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CC(C)(CC)NCCCCC(N)C(=O)O
InChIInChI=1S/C32H57N5O7/c1-9-11-13-16-31(6,7)44-28(40)23-37(22-27(39)43-30(3,4)5)26(38)21-36-19-18-34-25(36)20-32(8,10-2)35-17-14-12-15-24(33)29(41)42/h18-19,24,35H,9-17,20-23,33H2,1-8H3,(H,41,42)
InChIKeyUHWRYQKKEWKGRK-UHFFFAOYSA-N
XLogP3.84
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.84
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate
CID 164633371
(7S,11S,26S)-26-(4-(bis((1-methyl-1H-imidazol-2-yl)methyl)amino)butyl)-7,11-bis(tert-butoxycarbonyl)-2,2-dimethyl-4,9,17,24-tetraoxo-3-oxa-8,10,16,25-tetraazaheptacosan-27-oic acid
CID 46241307
(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54525304
(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid
CID 59404231
11-[[1-[2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid
CID 59404254
(19S,23S)-tetra-tert-butyl 2-((1-(2-tert-butoxy-2-oxoethyl)-1H-imidazol-2-yl)methyl)-13,21-dioxo-2,14,20,22-tetraazapentacosane-1,19,23,25-tetracarboxylate
CID 59404265
(S)-4-(3-((S)-6-(bis((1-(2-tert-butoxy-2-oxoethyl)-1H-imidazol-2-yl)methyl)amino)-1-tert-butoxy-1-oxohexan-2-yl)ureido)-5-tert-butoxy-5-oxopentanoic acid
CID 59404337
(S)-2-amino-6-(bis((1-(2-tert-butoxy-2-oxoethyl)-1H-imidazol-2-yl)methyl)amino)hexanoic acid
CID 59408652
(S)-2-amino-6-((2-tert-butoxy-2-oxoethyl)((1-methyl-1H-imidazol-2-yl)methyl)amino)hexanoic acid
CID 59408656
(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid
CID 59408693
2-[[1-Carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 67144064

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid (CID 90787306) is 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid is CCCCCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CC(C)(CC)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid?
The InChIKey is UHWRYQKKEWKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N5O7/c1-9-11-13-16-31(6,7)44-28(40)23-37(22-27(39)43-30(3,4)5)26(38)21-36-19-18-34-25(36)20-32(8,10-2)35-17-14-12-15-24(33)29(41)42/h18-19,24,35H,9-17,20-23,33H2,1-8H3,(H,41,42).
What are the key properties of 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid?
2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid has a molecular weight of 623.84 g/mol, XLogP of 3.84, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 90787306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).